3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid

C16H11ClFNO2 — CID 15014720

IUPAC3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid
SMILESN#CC(C(=O)O)C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFNO2/c17-12-5-1-10(2-6-12)15(14(9-19)16(20)21)11-3-7-13(18)8-4-11/h1-8,14-15H,(H,20,21)
InChIKeyDDNFWZDOXGOHBK-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.84
Rot. Bonds4

About 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid

3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid (PubChem CID 15014720) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid
PubChem CID15014720
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid
SMILESN#CC(C(=O)O)C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFNO2/c17-12-5-1-10(2-6-12)15(14(9-19)16(20)21)11-3-7-13(18)8-4-11/h1-8,14-15H,(H,20,21)
InChIKeyDDNFWZDOXGOHBK-UHFFFAOYSA-N
XLogP3.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid (CID 15014720) is 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid is N#CC(C(=O)O)C(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid?
The InChIKey is DDNFWZDOXGOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-12-5-1-10(2-6-12)15(14(9-19)16(20)21)11-3-7-13(18)8-4-11/h1-8,14-15H,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid?
3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid has a molecular weight of 303.72 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 15014720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).