3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one

C13H15F3O — CID 62620644

IUPAC3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
SMILESCCCC(C)CC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H15F3O/c1-3-4-8(2)5-12(17)9-6-10(14)13(16)11(15)7-9/h6-8H,3-5H2,1-2H3
InChIKeyVPFQEFWDGCCGQU-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.11
Rot. Bonds5

About 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one

3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one (PubChem CID 62620644) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
PubChem CID62620644
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
SMILESCCCC(C)CC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H15F3O/c1-3-4-8(2)5-12(17)9-6-10(14)13(16)11(15)7-9/h6-8H,3-5H2,1-2H3
InChIKeyVPFQEFWDGCCGQU-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
1-(3,5-dibromophenyl)-3-methylhexan-1-one
CID 107976668
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248
3-methyl-1-(2,4,6-trimethylphenyl)hexan-1-one
CID 14871792
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
CID 175019847
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
N,N-dibutyl-3,4,5-trifluorobenzamide
CID 63188520

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
The IUPAC name of 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one (CID 62620644) is 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one is CCCC(C)CC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
The InChIKey is VPFQEFWDGCCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-3-4-8(2)5-12(17)9-6-10(14)13(16)11(15)7-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one has a molecular weight of 244.26 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one is sourced from PubChem (CID 62620644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).