2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid

C9H13F3O2 — CID 175486493

IUPAC2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CC(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)5-6-3-1-2-4-7(6)8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKeyXFKJNODULASDFT-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.83
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid

2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid (PubChem CID 175486493) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
PubChem CID175486493
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CC(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)5-6-3-1-2-4-7(6)8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKeyXFKJNODULASDFT-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
CID 96581669
1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84806569
trans-(1R,2S)-2-(fluoromethyl)cyclopentane-1-carboxylic acid
CID 96581659
4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid
CID 84774751
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
2-(2,2,2-trifluoroethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43396587
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
trans-(1S,2R)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 145395448
2-(cyclohexylmethyl)cyclopentane-1-carboxylic acid
CID 81008981
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
cis-(1S,2R)-2-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 96628448

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid (CID 175486493) is 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
The InChIKey is XFKJNODULASDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)5-6-3-1-2-4-7(6)8(13)14/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175486493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).