2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid

C11H12ClFO2 — CID 80694134

IUPAC2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
SMILESO=C(O)C(CCF)Cc1cccc(Cl)c1
InChIInChI=1S/C11H12ClFO2/c12-10-3-1-2-8(7-10)6-9(4-5-13)11(14)15/h1-3,7,9H,4-6H2,(H,14,15)
InChIKeyUSOGXSNTDZNXBK-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.94
Rot. Bonds5

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

2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid (PubChem CID 80694134) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
PubChem CID80694134
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
SMILESO=C(O)C(CCF)Cc1cccc(Cl)c1
InChIInChI=1S/C11H12ClFO2/c12-10-3-1-2-8(7-10)6-9(4-5-13)11(14)15/h1-3,7,9H,4-6H2,(H,14,15)
InChIKeyUSOGXSNTDZNXBK-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
CID 156884247
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60793081
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid
CID 114495142
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid
CID 103055132

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid (CID 80694134) is 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid is O=C(O)C(CCF)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid?
The InChIKey is USOGXSNTDZNXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c12-10-3-1-2-8(7-10)6-9(4-5-13)11(14)15/h1-3,7,9H,4-6H2,(H,14,15).
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid?
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid has a molecular weight of 230.67 g/mol, XLogP of 2.94, 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]-4-fluorobutanoic acid is sourced from PubChem (CID 80694134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).