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Common name


diflumetorim

Formula


C15H16ClF2N3O

CAS


130339-07-0

IUPAC name


5-chloro-N-[1-[4-(difluoromethoxy)phenyl]propyl]-6-methyl-4-pyrimidinamine

SMILES


CCC(c1ccc(cc1)OC(F)F)Nc1c(c(C)ncn1)Cl

INCHI


InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)

Physicochemical Properties

Molecular weight:

327.095

Molar refractivity:

84.347

Num. bonds:

23

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

67.07

Lipophilicity

ALogP:

0.893

MLogP:

2.34

XLogP:

2.286

Water Solubility

CLogS:

-5.63

Geometric

PPSA-1:

346.117

PNSA-1:

280.624

RPCS:

0.4

RNCS:

2.998

THSA:

570.683

TPSA:

56.058

RHSA:

0.911

RPSA:

0.089

Electrostatic

RPCG:

0.193

RNCG:

0.157

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.261

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

47.04
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.534

QEF:

0.607

Gau:

4.4155