2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone

C13H13F3O3 — CID 116709170

IUPAC2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCOC(C(=O)c1cccc(OC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H13F3O3/c1-18-12(8-5-6-8)11(17)9-3-2-4-10(7-9)19-13(14,15)16/h2-4,7-8,12H,5-6H2,1H3
InChIKeyJHOBHEFDQZXNHV-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.19
Rot. Bonds5

About 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone

2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 116709170) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID116709170
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCOC(C(=O)c1cccc(OC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H13F3O3/c1-18-12(8-5-6-8)11(17)9-3-2-4-10(7-9)19-13(14,15)16/h2-4,7-8,12H,5-6H2,1H3
InChIKeyJHOBHEFDQZXNHV-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
CID 174349656
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
CID 107104941

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone (CID 116709170) is 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone is COC(C(=O)c1cccc(OC(F)(F)F)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JHOBHEFDQZXNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-18-12(8-5-6-8)11(17)9-3-2-4-10(7-9)19-13(14,15)16/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone?
2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 274.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 116709170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).