3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid

C11H12ClFO2 — CID 84694038

IUPAC3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(Cl)c1CF
InChIInChI=1S/C11H12ClFO2/c1-7(5-11(14)15)8-3-2-4-10(12)9(8)6-13/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyKCKDBYLFQVVVKM-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.39
Rot. Bonds4

About 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid

3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid (PubChem CID 84694038) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
PubChem CID84694038
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(Cl)c1CF
InChIInChI=1S/C11H12ClFO2/c1-7(5-11(14)15)8-3-2-4-10(12)9(8)6-13/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyKCKDBYLFQVVVKM-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 84680186
3-(2-chlorophenyl)butanoic acid
CID 54775987
2-[3-chloro-2-(fluoromethyl)phenyl]propan-1-amine
CID 117290539
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
3-amino-3-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403423
3-naphthalen-1-ylbutanoic acid
CID 43211329
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid
CID 67106940
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid (CID 84694038) is 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid is CC(CC(=O)O)c1cccc(Cl)c1CF.
What is the InChIKey of 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid?
The InChIKey is KCKDBYLFQVVVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7(5-11(14)15)8-3-2-4-10(12)9(8)6-13/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid?
3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid has a molecular weight of 230.67 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 84694038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).