6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one

C13H15F3O2 — CID 113326821

IUPAC6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
SMILESCOc1ccc(CC(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-18-12-6-4-10(5-7-12)9-11(17)3-2-8-13(14,15)16/h4-7H,2-3,8-9H2,1H3
InChIKeyFSNMGCJKQIZCNO-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.54
Rot. Bonds6

About 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one

6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one (PubChem CID 113326821) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
PubChem CID113326821
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
SMILESCOc1ccc(CC(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-18-12-6-4-10(5-7-12)9-11(17)3-2-8-13(14,15)16/h4-7H,2-3,8-9H2,1H3
InChIKeyFSNMGCJKQIZCNO-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515755
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
CID 159204778
6,6,6-trifluoro-1-(4-methoxyphenyl)-N-methylhexan-2-amine
CID 115516486
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one?
The IUPAC name of 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one (CID 113326821) is 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one.
What is the SMILES notation for 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one?
The canonical SMILES for 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one is COc1ccc(CC(=O)CCCC(F)(F)F)cc1.
What is the InChIKey of 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one?
The InChIKey is FSNMGCJKQIZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-18-12-6-4-10(5-7-12)9-11(17)3-2-8-13(14,15)16/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one?
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one is sourced from PubChem (CID 113326821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).