4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid

C13H22F2O2 — CID 79425033

IUPAC4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CC(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H22F2O2/c1-12(2,3)9-4-6-13(7-5-9,11(16)17)8-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyGZTVRGGLCYEQFA-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.95
Rot. Bonds3

About 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid (PubChem CID 79425033) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
PubChem CID79425033
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CC(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H22F2O2/c1-12(2,3)9-4-6-13(7-5-9,11(16)17)8-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyGZTVRGGLCYEQFA-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
CID 79421701
1-(2,2-difluoroethyl)cyclopentane-1-carboxylic acid
CID 79425246
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693
3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid
CID 115015302
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid (CID 79425033) is 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(CC(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid?
The InChIKey is GZTVRGGLCYEQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-12(2,3)9-4-6-13(7-5-9,11(16)17)8-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).