2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one

C13H15F3O2 — CID 91327387

IUPAC2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCCC(C)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-4-9(2)12(17)10-5-7-11(8-6-10)18-13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeyLWMRXZAHNYOWOS-UHFFFAOYSA-N
MW260.25 g/mol
LogP4.20
Rot. Bonds5

About 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one

2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 91327387) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID91327387
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCCC(C)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-4-9(2)12(17)10-5-7-11(8-6-10)18-13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeyLWMRXZAHNYOWOS-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
CID 125468725
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 107892620
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one (CID 91327387) is 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one is CCCC(C)C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is LWMRXZAHNYOWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-4-9(2)12(17)10-5-7-11(8-6-10)18-13(14,15)16/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 260.25 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 91327387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).