2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid

C16H13FN2O2 — CID 107882880

IUPAC2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
SMILESN#Cc1cc(CN(CC(=O)O)c2ccccc2)ccc1F
InChIInChI=1S/C16H13FN2O2/c17-15-7-6-12(8-13(15)9-18)10-19(11-16(20)21)14-4-2-1-3-5-14/h1-8H,10-11H2,(H,20,21)
InChIKeyLTMRZGMDSFBSAY-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.79
Rot. Bonds5

About 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid

2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid (PubChem CID 107882880) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
PubChem CID107882880
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
SMILESN#Cc1cc(CN(CC(=O)O)c2ccccc2)ccc1F
InChIInChI=1S/C16H13FN2O2/c17-15-7-6-12(8-13(15)9-18)10-19(11-16(20)21)14-4-2-1-3-5-14/h1-8H,10-11H2,(H,20,21)
InChIKeyLTMRZGMDSFBSAY-UHFFFAOYSA-N
XLogP2.79
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65056826
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
CID 115529550
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid (CID 107882880) is 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid is N#Cc1cc(CN(CC(=O)O)c2ccccc2)ccc1F.
What is the InChIKey of 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid?
The InChIKey is LTMRZGMDSFBSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-15-7-6-12(8-13(15)9-18)10-19(11-16(20)21)14-4-2-1-3-5-14/h1-8H,10-11H2,(H,20,21).
What are the key properties of 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid?
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid has a molecular weight of 284.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 107882880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).