2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid

C10H8F2N2O3 — CID 171022441

IUPAC2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
SMILESN#Cc1cc(CC(=O)O)c(N)c(OC(F)F)c1
InChIInChI=1S/C10H8F2N2O3/c11-10(12)17-7-2-5(4-13)1-6(9(7)14)3-8(15)16/h1-2,10H,3,14H2,(H,15,16)
InChIKeyPLZWIIIUWCTJJQ-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.37
Rot. Bonds4

About 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid

2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid (PubChem CID 171022441) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
PubChem CID171022441
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
SMILESN#Cc1cc(CC(=O)O)c(N)c(OC(F)F)c1
InChIInChI=1S/C10H8F2N2O3/c11-10(12)17-7-2-5(4-13)1-6(9(7)14)3-8(15)16/h1-2,10H,3,14H2,(H,15,16)
InChIKeyPLZWIIIUWCTJJQ-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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

methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
CID 171024348
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
CID 134619945
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid
CID 118838891
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid (CID 171022441) is 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid is N#Cc1cc(CC(=O)O)c(N)c(OC(F)F)c1.
What is the InChIKey of 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid?
The InChIKey is PLZWIIIUWCTJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-10(12)17-7-2-5(4-13)1-6(9(7)14)3-8(15)16/h1-2,10H,3,14H2,(H,15,16).
What are the key properties of 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid?
2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid has a molecular weight of 242.18 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 171022441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).