3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid

C10H7F3N2O2S — CID 134651829

IUPAC3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(SC(F)(F)F)c1CN
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)18-8-6(9(16)17)2-1-5(3-14)7(8)4-15/h1-2H,4,15H2,(H,16,17)
InChIKeyCQOLUURJSZMHOI-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.33
Rot. Bonds3

About 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid

3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 134651829) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
PubChem CID134651829
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(SC(F)(F)F)c1CN
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)18-8-6(9(16)17)2-1-5(3-14)7(8)4-15/h1-2H,4,15H2,(H,16,17)
InChIKeyCQOLUURJSZMHOI-UHFFFAOYSA-N
XLogP2.33
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118851295
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134644104
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134626558
2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
CID 134652030
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid (CID 134651829) is 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid is N#Cc1ccc(C(=O)O)c(SC(F)(F)F)c1CN.
What is the InChIKey of 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is CQOLUURJSZMHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)18-8-6(9(16)17)2-1-5(3-14)7(8)4-15/h1-2H,4,15H2,(H,16,17).
What are the key properties of 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 276.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 134651829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).