IUPAC name
N-(2-methyl-2-propen-1-yl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)benzenamine
SMILES
CCCN(CC(=C)C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
methalpropalin
IUPAC name
N-(2-methyl-2-propen-1-yl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)benzenamine
SMILES
CCCN(CC(=C)C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
INCHI
InChI=1S/C14H16F3N3O4/c1-4-5-18(8-9(2)3)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7H,2,4-5,8H2,1,3H3
FORMULA
C14H16F3N3O4
Common name
methalpropalin
IUPAC name
N-(2-methyl-2-propen-1-yl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)benzenamine
Molecular weight
347.290
clogP
0.818
clogS
-4.434
HBond Acceptor
7
HBond Donor
0
Total Polar Surface Area
71.52
Number of Rings
1
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00022 | prop-1-ene |
|
CC=C | 0.0299 |
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00069 | N-methylpropan-1-amine |
|
N(CCC)C | 0.0148 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF01488 | 2-methylprop-1-ene |
|
C=C(C)C | 0.0131 |
| FDBF05054 | 2-methylprop-2-en-1-amine |
|
NCC(=C)C | 0.0010 |
| FDBF06318 | N,2-dimethylprop-2-en-1-amine |
|
C(=C)(C)CNC | 0.0003 |
9 ,
1
