1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one

C12H12BrF3O — CID 115515755

IUPAC1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
SMILESO=C(CCCC(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C12H12BrF3O/c13-10-5-3-9(4-6-10)8-11(17)2-1-7-12(14,15)16/h3-6H,1-2,7-8H2
InChIKeyKHWRRKWKRZRCOS-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.29
Rot. Bonds5

About 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one

1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one (PubChem CID 115515755) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
PubChem CID115515755
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
SMILESO=C(CCCC(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C12H12BrF3O/c13-10-5-3-9(4-6-10)8-11(17)2-1-7-12(14,15)16/h3-6H,1-2,7-8H2
InChIKeyKHWRRKWKRZRCOS-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(4-bromophenyl)-6,6,6-trifluorohexan-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
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821
6-amino-1-(4-bromophenyl)hexan-2-one
CID 116572013
5,5,5-trifluoro-1-(4-fluorophenyl)pentan-2-one
CID 64565924
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one
CID 115515783
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
6-amino-1-(4-bromophenyl)heptan-2-one
CID 116610163
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one
CID 112574585
1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311369
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 114965023

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one?
The IUPAC name of 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one (CID 115515755) is 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one is O=C(CCCC(F)(F)F)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one?
The InChIKey is KHWRRKWKRZRCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c13-10-5-3-9(4-6-10)8-11(17)2-1-7-12(14,15)16/h3-6H,1-2,7-8H2.
What are the key properties of 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one?
1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one has a molecular weight of 309.12 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one is sourced from PubChem (CID 115515755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).