4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid

C17H14FNO2 — CID 12834969

IUPAC4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
SMILESN#CC(c1ccccc1F)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H14FNO2/c18-16-9-5-4-8-13(16)15(11-19)14(10-17(20)21)12-6-2-1-3-7-12/h1-9,14-15H,10H2,(H,20,21)
InChIKeySMOGOZIPRMOMLM-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.69
Rot. Bonds5

About 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid

4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid (PubChem CID 12834969) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
PubChem CID12834969
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
SMILESN#CC(c1ccccc1F)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H14FNO2/c18-16-9-5-4-8-13(16)15(11-19)14(10-17(20)21)12-6-2-1-3-7-12/h1-9,14-15H,10H2,(H,20,21)
InChIKeySMOGOZIPRMOMLM-UHFFFAOYSA-N
XLogP3.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
2-(2-fluorophenyl)butanedioic acid
CID 50990542
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
4-cyano-3,4-diphenylbutanoate
CID 20501978
4-methyl-3-phenylpentanoic acid
CID 3249521
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
(3R,4S)-3-cyano-4,5-diphenylpentanoic acid
CID 7316074
[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium
CID 91928909
(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
CID 97013866
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid?
The IUPAC name of 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid (CID 12834969) is 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid.
What is the SMILES notation for 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid?
The canonical SMILES for 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid is N#CC(c1ccccc1F)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid?
The InChIKey is SMOGOZIPRMOMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c18-16-9-5-4-8-13(16)15(11-19)14(10-17(20)21)12-6-2-1-3-7-12/h1-9,14-15H,10H2,(H,20,21).
What are the key properties of 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid?
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid has a molecular weight of 283.30 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid is sourced from PubChem (CID 12834969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).