3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid

C14H17FO2 — CID 82291605

IUPAC3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
SMILESCc1cc(C(CC(=O)O)C2CCC2)ccc1F
InChIInChI=1S/C14H17FO2/c1-9-7-11(5-6-13(9)15)12(8-14(16)17)10-3-2-4-10/h5-7,10,12H,2-4,8H2,1H3,(H,16,17)
InChIKeyVOADLTSADJDXNG-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.49
Rot. Bonds4

About 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid

3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid (PubChem CID 82291605) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
PubChem CID82291605
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
SMILESCc1cc(C(CC(=O)O)C2CCC2)ccc1F
InChIInChI=1S/C14H17FO2/c1-9-7-11(5-6-13(9)15)12(8-14(16)17)10-3-2-4-10/h5-7,10,12H,2-4,8H2,1H3,(H,16,17)
InChIKeyVOADLTSADJDXNG-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid?
The IUPAC name of 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid (CID 82291605) is 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid?
The canonical SMILES for 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid is Cc1cc(C(CC(=O)O)C2CCC2)ccc1F.
What is the InChIKey of 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid?
The InChIKey is VOADLTSADJDXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-9-7-11(5-6-13(9)15)12(8-14(16)17)10-3-2-4-10/h5-7,10,12H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid?
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid is sourced from PubChem (CID 82291605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).