3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one

C14H13F3O3 — CID 107104941

IUPAC3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H13F3O3/c15-14(16,17)20-12-6-2-4-10(8-12)13(19)9-3-1-5-11(18)7-9/h2,4,6,8-9H,1,3,5,7H2
InChIKeyFMTSGNBWEZJDQG-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.53
Rot. Bonds3

About 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one

3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one (PubChem CID 107104941) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
PubChem CID107104941
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H13F3O3/c15-14(16,17)20-12-6-2-4-10(8-12)13(19)9-3-1-5-11(18)7-9/h2,4,6,8-9H,1,3,5,7H2
InChIKeyFMTSGNBWEZJDQG-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
(2-aminocyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116579967
3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
CID 64506215
(1-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 106829575
3-(4-fluorobenzoyl)cyclohexan-1-one
CID 79625702
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 116709170
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
3-(2,6-dichlorobenzoyl)cyclohexan-1-one
CID 79625699
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one?
The IUPAC name of 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one (CID 107104941) is 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one.
What is the SMILES notation for 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one?
The canonical SMILES for 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one is O=C1CCCC(C(=O)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one?
The InChIKey is FMTSGNBWEZJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c15-14(16,17)20-12-6-2-4-10(8-12)13(19)9-3-1-5-11(18)7-9/h2,4,6,8-9H,1,3,5,7H2.
What are the key properties of 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one?
3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one has a molecular weight of 286.25 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one is sourced from PubChem (CID 107104941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).