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

C9H6F2N2O3 — CID 171022351

IUPAC2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
SMILESN#Cc1ccc(OC(F)F)c(C(=O)O)c1N
InChIInChI=1S/C9H6F2N2O3/c10-9(11)16-5-2-1-4(3-12)7(13)6(5)8(14)15/h1-2,9H,13H2,(H,14,15)
InChIKeyMANAWYBWTJWARI-UHFFFAOYSA-N
MW228.15 g/mol
LogP1.44
Rot. Bonds3

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

2-amino-3-cyano-6-(difluoromethoxy)benzoic acid (PubChem CID 171022351) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
PubChem CID171022351
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Name2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
SMILESN#Cc1ccc(OC(F)F)c(C(=O)O)c1N
InChIInChI=1S/C9H6F2N2O3/c10-9(11)16-5-2-1-4(3-12)7(13)6(5)8(14)15/h1-2,9H,13H2,(H,14,15)
InChIKeyMANAWYBWTJWARI-UHFFFAOYSA-N
XLogP1.44
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid?
The IUPAC name of 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid (CID 171022351) is 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid?
The canonical SMILES for 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid is N#Cc1ccc(OC(F)F)c(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid?
The InChIKey is MANAWYBWTJWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c10-9(11)16-5-2-1-4(3-12)7(13)6(5)8(14)15/h1-2,9H,13H2,(H,14,15).
What are the key properties of 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid?
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid has a molecular weight of 228.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyano-6-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 171022351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).