6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one

C12H12F4O — CID 115515783

IUPAC6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one
SMILESO=C(CCCC(F)(F)F)Cc1cccc(F)c1
InChIInChI=1S/C12H12F4O/c13-10-4-1-3-9(7-10)8-11(17)5-2-6-12(14,15)16/h1,3-4,7H,2,5-6,8H2
InChIKeyLACYGWBTJSHWJR-UHFFFAOYSA-N
MW248.22 g/mol
LogP3.67
Rot. Bonds5

About 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one

6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one (PubChem CID 115515783) has the molecular formula C12H12F4O and a molecular weight of 248.22 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one.

Molecular Properties

Compound Name6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one
PubChem CID115515783
Molecular FormulaC12H12F4O
Molecular Weight248.22 g/mol
Exact Mass248.08
IUPAC Name6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one
SMILESO=C(CCCC(F)(F)F)Cc1cccc(F)c1
InChIInChI=1S/C12H12F4O/c13-10-4-1-3-9(7-10)8-11(17)5-2-6-12(14,15)16/h1,3-4,7H,2,5-6,8H2
InChIKeyLACYGWBTJSHWJR-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515773
1-(3-fluorophenyl)-3-hydroxypropan-2-one
CID 70264927
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516
5,5,5-trifluoro-1-(4-fluorophenyl)pentan-2-one
CID 64565924
1-(2-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 61219534
3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 115038716
1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 39362692
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821
1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione
CID 58474328
4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
CID 103147085

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one?
The IUPAC name of 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one (CID 115515783) is 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one.
What is the SMILES notation for 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one?
The canonical SMILES for 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one is O=C(CCCC(F)(F)F)Cc1cccc(F)c1.
What is the InChIKey of 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one?
The InChIKey is LACYGWBTJSHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O/c13-10-4-1-3-9(7-10)8-11(17)5-2-6-12(14,15)16/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one?
6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one has a molecular weight of 248.22 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one is sourced from PubChem (CID 115515783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).