3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid

C10H8F2N2O2 — CID 134651869

IUPAC3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
SMILESN#Cc1c(CN)ccc(C(F)F)c1C(=O)O
InChIInChI=1S/C10H8F2N2O2/c11-9(12)6-2-1-5(3-13)7(4-14)8(6)10(15)16/h1-2,9H,3,13H2,(H,15,16)
InChIKeySFKBJRJJKMXRFB-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.65
Rot. Bonds3

About 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid

3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid (PubChem CID 134651869) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
PubChem CID134651869
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
SMILESN#Cc1c(CN)ccc(C(F)F)c1C(=O)O
InChIInChI=1S/C10H8F2N2O2/c11-9(12)6-2-1-5(3-13)7(4-14)8(6)10(15)16/h1-2,9H,3,13H2,(H,15,16)
InChIKeySFKBJRJJKMXRFB-UHFFFAOYSA-N
XLogP1.65
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid
CID 134651862
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505
methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134658118
4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
CID 118851425
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
2-chloro-3-cyano-5-(difluoromethyl)pyridine-4-carboxylic acid
CID 119015603
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid?
The IUPAC name of 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid (CID 134651869) is 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid.
What is the SMILES notation for 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid?
The canonical SMILES for 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid is N#Cc1c(CN)ccc(C(F)F)c1C(=O)O.
What is the InChIKey of 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid?
The InChIKey is SFKBJRJJKMXRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c11-9(12)6-2-1-5(3-13)7(4-14)8(6)10(15)16/h1-2,9H,3,13H2,(H,15,16).
What are the key properties of 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid?
3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid has a molecular weight of 226.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid is sourced from PubChem (CID 134651869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).