2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid

C16H14ClFO2 — CID 60793205

IUPAC2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C16H14ClFO2/c17-14-3-1-2-12(10-14)9-13(16(19)20)8-11-4-6-15(18)7-5-11/h1-7,10,13H,8-9H2,(H,19,20)
InChIKeyKMZZROPFXVPLRK-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.97
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid

2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 60793205) has the molecular formula C16H14ClFO2 and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID60793205
Molecular FormulaC16H14ClFO2
Molecular Weight292.74 g/mol
Exact Mass292.07
IUPAC Name2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C16H14ClFO2/c17-14-3-1-2-12(10-14)9-13(16(19)20)8-11-4-6-15(18)7-5-11/h1-7,10,13H,8-9H2,(H,19,20)
InChIKeyKMZZROPFXVPLRK-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60793081
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-(3-chlorophenyl)-1-(4-fluorophenyl)ethanol
CID 60797606
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid (CID 60793205) is 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is KMZZROPFXVPLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2/c17-14-3-1-2-12(10-14)9-13(16(19)20)8-11-4-6-15(18)7-5-11/h1-7,10,13H,8-9H2,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 292.74 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 60793205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).