1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

C17H23FO2 — CID 105375889

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1ccc(F)cc1CC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C17H23FO2/c1-12-4-5-14(18)10-13(12)11-17(15(19)20)8-6-16(2,3)7-9-17/h4-5,10H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyCNWIALGIHQENHH-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.35
Rot. Bonds3

About 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 105375889) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID105375889
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1ccc(F)cc1CC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C17H23FO2/c1-12-4-5-14(18)10-13(12)11-17(15(19)20)8-6-16(2,3)7-9-17/h4-5,10H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyCNWIALGIHQENHH-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
[1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 105375873
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
4-[(2,5-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178571
1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82295399
1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928815
1-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376737
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 105372430
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(5-fluoro-2-methylphenyl)methyl]cyclohexan-1-ol
CID 105372690
1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 65391381

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 105375889) is 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is Cc1ccc(F)cc1CC1(C(=O)O)CCC(C)(C)CC1.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is CNWIALGIHQENHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-12-4-5-14(18)10-13(12)11-17(15(19)20)8-6-16(2,3)7-9-17/h4-5,10H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 105375889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).