1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid

C17H23FO2 — CID 117446490

IUPAC1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid
SMILESCCC(CC)c1ccc(C2(C(=O)O)CCCC2)cc1F
InChIInChI=1S/C17H23FO2/c1-3-12(4-2)14-8-7-13(11-15(14)18)17(16(19)20)9-5-6-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyOMFRYRXQFJBQPP-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.63
Rot. Bonds5

About 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid

1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117446490) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117446490
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid
SMILESCCC(CC)c1ccc(C2(C(=O)O)CCCC2)cc1F
InChIInChI=1S/C17H23FO2/c1-3-12(4-2)14-8-7-13(11-15(14)18)17(16(19)20)9-5-6-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyOMFRYRXQFJBQPP-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid
CID 117438771
1-(4-fluoro-3-phenylphenyl)cyclopentane-1-carboxylic acid
CID 117457844
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-[1-(3-fluoro-4-pentan-3-ylphenyl)cyclopropyl]ethanamine
CID 117377665
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681
1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117384299
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid (CID 117446490) is 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid is CCC(CC)c1ccc(C2(C(=O)O)CCCC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is OMFRYRXQFJBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-3-12(4-2)14-8-7-13(11-15(14)18)17(16(19)20)9-5-6-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid?
1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117446490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).