1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid

C10H16F2O2 — CID 79425430

IUPAC1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CC(F)F)(C(=O)O)CC1
InChIInChI=1S/C10H16F2O2/c1-7-2-4-10(5-3-7,9(13)14)6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyZQZJANJCWKUABR-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.92
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid

1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 79425430) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID79425430
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CC(F)F)(C(=O)O)CC1
InChIInChI=1S/C10H16F2O2/c1-7-2-4-10(5-3-7,9(13)14)6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyZQZJANJCWKUABR-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062
1-(2,2-difluoroethyl)cyclopentane-1-carboxylic acid
CID 79425246
3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid
CID 115015302
1-(2-hydroxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 79429056
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429049
1-[1-(2,2-difluoroethyl)cyclopropyl]ethanone
CID 106796985
1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
CID 126987637
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid (CID 79425430) is 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CC(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZQZJANJCWKUABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-7-2-4-10(5-3-7,9(13)14)6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid?
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 206.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).