4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid

C17H13F2NO2 — CID 14838746

IUPAC4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
SMILESN#CC(c1ccc(F)cc1)C(CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C17H13F2NO2/c18-13-6-4-11(5-7-13)16(10-20)15(9-17(21)22)12-2-1-3-14(19)8-12/h1-8,15-16H,9H2,(H,21,22)
InChIKeyKLKFTUQTJWIHBY-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.83
Rot. Bonds5

About 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid

4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid (PubChem CID 14838746) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
PubChem CID14838746
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Name4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
SMILESN#CC(c1ccc(F)cc1)C(CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C17H13F2NO2/c18-13-6-4-11(5-7-13)16(10-20)15(9-17(21)22)12-2-1-3-14(19)8-12/h1-8,15-16H,9H2,(H,21,22)
InChIKeyKLKFTUQTJWIHBY-UHFFFAOYSA-N
XLogP3.83
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile
CID 71225512
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
CID 102136990
2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
CID 84757516
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
4-cyano-3,4-diphenylbutanoate
CID 20501978
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid?
The IUPAC name of 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid (CID 14838746) is 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid?
The canonical SMILES for 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid is N#CC(c1ccc(F)cc1)C(CC(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid?
The InChIKey is KLKFTUQTJWIHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c18-13-6-4-11(5-7-13)16(10-20)15(9-17(21)22)12-2-1-3-14(19)8-12/h1-8,15-16H,9H2,(H,21,22).
What are the key properties of 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid?
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid has a molecular weight of 301.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 14838746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).