3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid

C14H17FO2 — CID 117344907

IUPAC3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2CC2)c(F)c1
InChIInChI=1S/C14H17FO2/c1-14(2,8-13(16)17)10-5-6-11(9-3-4-9)12(15)7-10/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyYGIXVEQPBLSIQZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.46
Rot. Bonds4

About 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid

3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid (PubChem CID 117344907) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
PubChem CID117344907
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2CC2)c(F)c1
InChIInChI=1S/C14H17FO2/c1-14(2,8-13(16)17)10-5-6-11(9-3-4-9)12(15)7-10/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyYGIXVEQPBLSIQZ-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530
3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117424743
3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
CID 117477574
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117471936
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
CID 117402376
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid (CID 117344907) is 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(C2CC2)c(F)c1.
What is the InChIKey of 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid?
The InChIKey is YGIXVEQPBLSIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-14(2,8-13(16)17)10-5-6-11(9-3-4-9)12(15)7-10/h5-7,9H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid?
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117344907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).