2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid

C10H8F2N2O2 — CID 134651862

IUPAC2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid
SMILESN#Cc1cc(CN)c(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C10H8F2N2O2/c11-9(12)7-2-5(3-13)1-6(4-14)8(7)10(15)16/h1-2,9H,4,14H2,(H,15,16)
InChIKeyILZALKXYDYTVOZ-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.65
Rot. Bonds3

About 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid

2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid (PubChem CID 134651862) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid
PubChem CID134651862
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid
SMILESN#Cc1cc(CN)c(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C10H8F2N2O2/c11-9(12)7-2-5(3-13)1-6(4-14)8(7)10(15)16/h1-2,9H,4,14H2,(H,15,16)
InChIKeyILZALKXYDYTVOZ-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

3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
CID 134651869
4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
CID 118827832
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501
2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
CID 134619945
2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid
CID 118838891
ethyl 2-[2-(chloromethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134632100
ethyl 2-[2-(bromomethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652599
2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118804269
6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079169
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid?
The IUPAC name of 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid (CID 134651862) is 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid?
The canonical SMILES for 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid is N#Cc1cc(CN)c(C(=O)O)c(C(F)F)c1.
What is the InChIKey of 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid?
The InChIKey is ILZALKXYDYTVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c11-9(12)7-2-5(3-13)1-6(4-14)8(7)10(15)16/h1-2,9H,4,14H2,(H,15,16).
What are the key properties of 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid?
2-(aminomethyl)-4-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 2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid is sourced from PubChem (CID 134651862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).