2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one

C13H15F3O2 — CID 116996896

IUPAC2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(C)C(CO)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-8(2)11(7-17)12(18)9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3
InChIKeyWZLBUVXZEWYIGB-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.15
Rot. Bonds4

About 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one

2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 116996896) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID116996896
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(C)C(CO)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-8(2)11(7-17)12(18)9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3
InChIKeyWZLBUVXZEWYIGB-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
CID 91726241
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one (CID 116996896) is 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one is CC(C)C(CO)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is WZLBUVXZEWYIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8(2)11(7-17)12(18)9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one?
2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 116996896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).