2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one

C13H15F3O2 — CID 116708193

IUPAC2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
SMILESCCCC(OC)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-3-6-11(18-2)12(17)9-7-4-5-8-10(9)13(14,15)16/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyQRONKAIFKZOCQD-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.70
Rot. Bonds5

About 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one

2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 116708193) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID116708193
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
SMILESCCCC(OC)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-3-6-11(18-2)12(17)9-7-4-5-8-10(9)13(14,15)16/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyQRONKAIFKZOCQD-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-2-methoxypentan-1-one
CID 116708127
1-(2-ethoxyphenyl)-2-methoxypentan-1-one
CID 116708029
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one
CID 162608087
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
CID 13459159
3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 113318830
1-(2-methoxypentyl)-2-(trifluoromethyl)benzene
CID 154551789
methyl 2-(trifluoromethyl)benzoate
CID 2775578
1-(2-chloro-5-fluorophenyl)-2-methoxypentan-1-one
CID 105394391
1-(2-fluoro-5-methylphenyl)-2-methoxypentan-1-one
CID 116708023

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one (CID 116708193) is 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one is CCCC(OC)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is QRONKAIFKZOCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-6-11(18-2)12(17)9-7-4-5-8-10(9)13(14,15)16/h4-5,7-8,11H,3,6H2,1-2H3.
What are the key properties of 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one?
2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 116708193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).