4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid

C17H23FO3 — CID 102879847

IUPAC4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(OC)cc2F)(C(=O)O)CC1
InChIInChI=1S/C17H23FO3/c1-3-12-6-8-17(9-7-12,16(19)20)11-13-4-5-14(21-2)10-15(13)18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyJXTWICMYNQPVHW-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.05
Rot. Bonds5

About 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid

4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 102879847) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID102879847
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Name4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(OC)cc2F)(C(=O)O)CC1
InChIInChI=1S/C17H23FO3/c1-3-12-6-8-17(9-7-12,16(19)20)11-13-4-5-14(21-2)10-15(13)18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyJXTWICMYNQPVHW-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-(4-ethylcyclohexyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876292
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 106870540
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480
1-[(2-fluoro-4-methoxyphenyl)methylamino]cyclopropane-1-carboxylic acid
CID 102877515
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 62197513

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid (CID 102879847) is 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid is CCC1CCC(Cc2ccc(OC)cc2F)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JXTWICMYNQPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-3-12-6-8-17(9-7-12,16(19)20)11-13-4-5-14(21-2)10-15(13)18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 294.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102879847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).