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

C10H8F2N2O3 — CID 134651856

IUPAC6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
SMILESN#Cc1ccc(CN)c(C(=O)O)c1OC(F)F
InChIInChI=1S/C10H8F2N2O3/c11-10(12)17-8-6(4-14)2-1-5(3-13)7(8)9(15)16/h1-2,10H,3,13H2,(H,15,16)
InChIKeyFDJKDLZWDZIWML-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.32
Rot. Bonds4

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

6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid (PubChem CID 134651856) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
PubChem CID134651856
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
SMILESN#Cc1ccc(CN)c(C(=O)O)c1OC(F)F
InChIInChI=1S/C10H8F2N2O3/c11-10(12)17-8-6(4-14)2-1-5(3-13)7(8)9(15)16/h1-2,10H,3,13H2,(H,15,16)
InChIKeyFDJKDLZWDZIWML-UHFFFAOYSA-N
XLogP1.32
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)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

6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 131508861
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
CID 134651869
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid?
The IUPAC name of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid (CID 134651856) is 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid?
The canonical SMILES for 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid is N#Cc1ccc(CN)c(C(=O)O)c1OC(F)F.
What is the InChIKey of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid?
The InChIKey is FDJKDLZWDZIWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-10(12)17-8-6(4-14)2-1-5(3-13)7(8)9(15)16/h1-2,10H,3,13H2,(H,15,16).
What are the key properties of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid?
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid has a molecular weight of 242.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 134651856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).