4-(trifluoromethyl)cyclohexan-1-one

C7H9F3O — CID 2777491

IUPAC4-(trifluoromethyl)cyclohexan-1-one
SMILESO=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2
InChIKeyIPQDZFUZVJKAKZ-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.31
Rot. Bonds

About 4-(trifluoromethyl)cyclohexan-1-one

4-(trifluoromethyl)cyclohexan-1-one (PubChem CID 2777491) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexan-1-one
PubChem CID2777491
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name4-(trifluoromethyl)cyclohexan-1-one
SMILESO=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2
InChIKeyIPQDZFUZVJKAKZ-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexan-1-one?
The IUPAC name of 4-(trifluoromethyl)cyclohexan-1-one (CID 2777491) is 4-(trifluoromethyl)cyclohexan-1-one.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexan-1-one?
The canonical SMILES for 4-(trifluoromethyl)cyclohexan-1-one is O=C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexan-1-one?
The InChIKey is IPQDZFUZVJKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2.
What are the key properties of 4-(trifluoromethyl)cyclohexan-1-one?
4-(trifluoromethyl)cyclohexan-1-one has a molecular weight of 166.14 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexan-1-one is sourced from PubChem (CID 2777491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).