3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid

C16H13FN2O2 — CID 64566700

IUPAC3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid
SMILESN#Cc1c(F)cccc1NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H13FN2O2/c17-14-7-4-8-15(12(14)9-18)19-10-13(16(20)21)11-5-2-1-3-6-11/h1-8,13,19H,10H2,(H,20,21)
InChIKeyTXQGWIBFWIYXNM-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.98
Rot. Bonds5

About 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid

3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid (PubChem CID 64566700) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid
PubChem CID64566700
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid
SMILESN#Cc1c(F)cccc1NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H13FN2O2/c17-14-7-4-8-15(12(14)9-18)19-10-13(16(20)21)11-5-2-1-3-6-11/h1-8,13,19H,10H2,(H,20,21)
InChIKeyTXQGWIBFWIYXNM-UHFFFAOYSA-N
XLogP2.98
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
2-fluoro-6-(2-phenylpropylamino)benzonitrile
CID 43399520
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
3-(2-ethylanilino)-2-phenylpropanoic acid
CID 64566858
2-anilino-N-(2-cyano-3-fluorophenyl)acetamide
CID 60862601
tert-butyl 2-(2-cyano-3-fluoroanilino)acetate
CID 60824669
2-chloro-N-(2-cyano-3-fluorophenyl)acetamide
CID 2781266
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
CID 81093722
2-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-6-fluorobenzonitrile
CID 75855950
N-benzyl-3-(2-cyano-3-fluoroanilino)propanamide
CID 133279513
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid?
The IUPAC name of 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid (CID 64566700) is 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid is N#Cc1c(F)cccc1NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid?
The InChIKey is TXQGWIBFWIYXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-14-7-4-8-15(12(14)9-18)19-10-13(16(20)21)11-5-2-1-3-6-11/h1-8,13,19H,10H2,(H,20,21).
What are the key properties of 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid?
3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid is sourced from PubChem (CID 64566700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).