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

C12H13F3O2 — CID 59159515

IUPAC3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-8(2)11(16)7-9-3-5-10(6-4-9)17-12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyDKKQLGSDDBWLFF-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.35
Rot. Bonds4

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

3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one (PubChem CID 59159515) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
PubChem CID59159515
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-8(2)11(16)7-9-3-5-10(6-4-9)17-12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyDKKQLGSDDBWLFF-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 116593633
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982
N-(1-aminopropan-2-yl)-N-methyl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 119585098
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one (CID 59159515) is 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one is CC(C)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The InChIKey is DKKQLGSDDBWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8(2)11(16)7-9-3-5-10(6-4-9)17-12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one has a molecular weight of 246.23 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one is sourced from PubChem (CID 59159515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).