4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C8H11F3O2 — CID 2779182

IUPAC4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyLMEAZIIFLVDISW-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.44
Rot. Bonds1

About 4-(trifluoromethyl)cyclohexane-1-carboxylic acid

4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 2779182) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID2779182
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyLMEAZIIFLVDISW-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 2779182) is 4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is LMEAZIIFLVDISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13).
What are the key properties of 4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 196.17 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2779182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).