4-methoxy-4-(trifluoromethyl)cyclohexan-1-one

C8H11F3O2 — CID 89401466

IUPAC4-methoxy-4-(trifluoromethyl)cyclohexan-1-one
SMILESCOC1(C(F)(F)F)CCC(=O)CC1
InChIInChI=1S/C8H11F3O2/c1-13-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H2,1H3
InChIKeyACLOKXVDZLQQCQ-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.08
Rot. Bonds1

About 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one

4-methoxy-4-(trifluoromethyl)cyclohexan-1-one (PubChem CID 89401466) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methoxy-4-(trifluoromethyl)cyclohexan-1-one
PubChem CID89401466
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name4-methoxy-4-(trifluoromethyl)cyclohexan-1-one
SMILESCOC1(C(F)(F)F)CCC(=O)CC1
InChIInChI=1S/C8H11F3O2/c1-13-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H2,1H3
InChIKeyACLOKXVDZLQQCQ-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one?
The IUPAC name of 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one (CID 89401466) is 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one.
What is the SMILES notation for 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one?
The canonical SMILES for 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one is COC1(C(F)(F)F)CCC(=O)CC1.
What is the InChIKey of 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one?
The InChIKey is ACLOKXVDZLQQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-13-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H2,1H3.
What are the key properties of 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one?
4-methoxy-4-(trifluoromethyl)cyclohexan-1-one has a molecular weight of 196.17 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-(trifluoromethyl)cyclohexan-1-one is sourced from PubChem (CID 89401466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).