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

C9H6F2N2O3 — CID 171022693

IUPAC5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(N)cc(C(=O)O)c1OC(F)F
InChIInChI=1S/C9H6F2N2O3/c10-9(11)16-7-4(3-12)1-5(13)2-6(7)8(14)15/h1-2,9H,13H2,(H,14,15)
InChIKeyMWZHWTHLMZRFFQ-UHFFFAOYSA-N
MW228.15 g/mol
LogP1.44
Rot. Bonds3

About 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid

5-amino-3-cyano-2-(difluoromethoxy)benzoic acid (PubChem CID 171022693) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
PubChem CID171022693
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Name5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(N)cc(C(=O)O)c1OC(F)F
InChIInChI=1S/C9H6F2N2O3/c10-9(11)16-7-4(3-12)1-5(13)2-6(7)8(14)15/h1-2,9H,13H2,(H,14,15)
InChIKeyMWZHWTHLMZRFFQ-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

3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
5-amino-3-(difluoromethoxy)-2-methylbenzonitrile
CID 171013595
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733
2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
CID 119010336

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid?
The IUPAC name of 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid (CID 171022693) is 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid?
The canonical SMILES for 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid is N#Cc1cc(N)cc(C(=O)O)c1OC(F)F.
What is the InChIKey of 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid?
The InChIKey is MWZHWTHLMZRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c10-9(11)16-7-4(3-12)1-5(13)2-6(7)8(14)15/h1-2,9H,13H2,(H,14,15).
What are the key properties of 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid?
5-amino-3-cyano-2-(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 5-amino-3-cyano-2-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 171022693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).