3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one

C13H15F3O2 — CID 79202389

IUPAC3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCOC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-12(2,18-3)11(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyJZMJIEXHECQCGF-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.24
Rot. Bonds4

About 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one

3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 79202389) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID79202389
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCOC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-12(2,18-3)11(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyJZMJIEXHECQCGF-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 116557035
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942
N-(2-methoxyethoxy)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79673463
N-(1-amino-2-methylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119523391
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
1-(2-methoxyethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116591542
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
CID 103453232
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one (CID 79202389) is 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one is COC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is JZMJIEXHECQCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-12(2,18-3)11(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 79202389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).