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

C9H13F3O2 — CID 79425989

IUPAC1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCCCC1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)6-8(7(13)14)4-2-1-3-5-8/h1-6H2,(H,13,14)
InChIKeyBWDVRAXCTGNGPN-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.97
Rot. Bonds2

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

1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid (PubChem CID 79425989) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
PubChem CID79425989
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCCCC1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)6-8(7(13)14)4-2-1-3-5-8/h1-6H2,(H,13,14)
InChIKeyBWDVRAXCTGNGPN-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid (CID 79425989) is 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BWDVRAXCTGNGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)6-8(7(13)14)4-2-1-3-5-8/h1-6H2,(H,13,14).
What are the key properties of 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid?
1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).