3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid

C9H10F6O2 — CID 2727679

IUPAC3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C9H10F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h4-6H,1-3H2,(H,16,17)
InChIKeyVKWKCLKUDZHHIX-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.23
Rot. Bonds1

About 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid

3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 2727679) has the molecular formula C9H10F6O2 and a molecular weight of 264.17 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID2727679
Molecular FormulaC9H10F6O2
Molecular Weight264.17 g/mol
Exact Mass264.06
IUPAC Name3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C9H10F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h4-6H,1-3H2,(H,16,17)
InChIKeyVKWKCLKUDZHHIX-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 2727679) is 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is VKWKCLKUDZHHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h4-6H,1-3H2,(H,16,17).
What are the key properties of 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid?
3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 264.17 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2727679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).