2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid

C16H20F2O2 — CID 82828589

IUPAC2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(c2c(F)ccc(C)c2F)C1
InChIInChI=1S/C16H20F2O2/c1-3-10-5-6-11(16(19)20)12(8-10)14-13(17)7-4-9(2)15(14)18/h4,7,10-12H,3,5-6,8H2,1-2H3,(H,19,20)
InChIKeyBGRTVJOZZZKROT-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.27
Rot. Bonds3

About 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid

2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 82828589) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID82828589
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Name2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(c2c(F)ccc(C)c2F)C1
InChIInChI=1S/C16H20F2O2/c1-3-10-5-6-11(16(19)20)12(8-10)14-13(17)7-4-9(2)15(14)18/h4,7,10-12H,3,5-6,8H2,1-2H3,(H,19,20)
InChIKeyBGRTVJOZZZKROT-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid (CID 82828589) is 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(c2c(F)ccc(C)c2F)C1.
What is the InChIKey of 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is BGRTVJOZZZKROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-3-10-5-6-11(16(19)20)12(8-10)14-13(17)7-4-9(2)15(14)18/h4,7,10-12H,3,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 282.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 82828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).