2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one

C18H27F3O — CID 142809248

IUPAC2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(C(F)(F)F)c1.CCCCC(C)C
InChIInChI=1S/C11H11F3O.C7H16/c1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14;1-4-5-6-7(2)3/h3,5-7H,2,4H2,1H3;7H,4-6H2,1-3H3
InChIKeyMZNOPSHKHFYNOE-UHFFFAOYSA-N
MW316.41 g/mol
LogP6.52
Rot. Bonds6

About 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one

2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 142809248) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID142809248
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(C(F)(F)F)c1.CCCCC(C)C
InChIInChI=1S/C11H11F3O.C7H16/c1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14;1-4-5-6-7(2)3/h3,5-7H,2,4H2,1H3;7H,4-6H2,1-3H3
InChIKeyMZNOPSHKHFYNOE-UHFFFAOYSA-N
XLogP6.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11000484
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2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726630
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate
CID 5353140
1-(3-propan-2-ylsulfonylphenyl)butan-1-one
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CID 95048187

Frequently Asked Questions

What is the IUPAC name of 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one (CID 142809248) is 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one is CCCC(=O)c1cccc(C(F)(F)F)c1.CCCCC(C)C.
What is the InChIKey of 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is MZNOPSHKHFYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O.C7H16/c1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14;1-4-5-6-7(2)3/h3,5-7H,2,4H2,1H3;7H,4-6H2,1-3H3.
What are the key properties of 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one?
2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 316.41 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 142809248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).