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

C13H15F3O — CID 83158869

IUPAC5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
SMILESCC(C)CCCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H15F3O/c1-8(2)4-3-5-12(17)9-6-10(14)13(16)11(15)7-9/h6-8H,3-5H2,1-2H3
InChIKeyOFDSPOVGHDITAQ-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.11
Rot. Bonds5

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

5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one (PubChem CID 83158869) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one.

Molecular Properties

Compound Name5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
PubChem CID83158869
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
SMILESCC(C)CCCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H15F3O/c1-8(2)4-3-5-12(17)9-6-10(14)13(16)11(15)7-9/h6-8H,3-5H2,1-2H3
InChIKeyOFDSPOVGHDITAQ-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-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
1-(3-bromo-5-fluorophenyl)-5-methylhexan-1-one
CID 83161742
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
CID 175019847
3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 62620644
1-(5-fluoro-2-methylphenyl)-5-methylhexan-1-one
CID 83157845
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoate
CID 69005362
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
6-methyl-1-phenylheptan-1-one
CID 64505975
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
The IUPAC name of 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one (CID 83158869) is 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one.
What is the SMILES notation for 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
The canonical SMILES for 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one is CC(C)CCCC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
The InChIKey is OFDSPOVGHDITAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-8(2)4-3-5-12(17)9-6-10(14)13(16)11(15)7-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one?
5-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 5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one is sourced from PubChem (CID 83158869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).