2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

C16H20F2O2 — CID 114935138

IUPAC2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2c(F)cccc2F)C1
InChIInChI=1S/C16H20F2O2/c1-2-10-6-7-12(16(19)20)11(8-10)9-13-14(17)4-3-5-15(13)18/h3-5,10-12H,2,6-9H2,1H3,(H,19,20)
InChIKeyJTJDTAQLZWCYJA-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.03
Rot. Bonds4

About 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 114935138) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID114935138
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Name2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2c(F)cccc2F)C1
InChIInChI=1S/C16H20F2O2/c1-2-10-6-7-12(16(19)20)11(8-10)9-13-14(17)4-3-5-15(13)18/h3-5,10-12H,2,6-9H2,1H3,(H,19,20)
InChIKeyJTJDTAQLZWCYJA-UHFFFAOYSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81020642
2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81020480
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81013247
4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058992
4-ethyl-2-[(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 81021464
2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid
CID 82828589
1,3-difluoro-2-[(4-methylcyclohexyl)methyl]benzene;ethane
CID 143149652
2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81021047

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 114935138) is 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Cc2c(F)cccc2F)C1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is JTJDTAQLZWCYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-2-10-6-7-12(16(19)20)11(8-10)9-13-14(17)4-3-5-15(13)18/h3-5,10-12H,2,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 282.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114935138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).