1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one

C12H12BrF3O — CID 115515773

IUPAC1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one
SMILESO=C(CCCC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C12H12BrF3O/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
InChIKeyPYWNSTJWIREMPO-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.29
Rot. Bonds5

About 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one

1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one (PubChem CID 115515773) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one
PubChem CID115515773
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one
SMILESO=C(CCCC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C12H12BrF3O/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
InChIKeyPYWNSTJWIREMPO-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

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Related Compounds

1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515755
1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024454
1-(3-bromophenyl)non-8-en-2-one
CID 107008172
2-(3-bromophenyl)acetate
CID 3608673
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535912
1-(5-bromo-2-fluorophenyl)-3-(3-bromophenyl)propan-2-one
CID 63409310
3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid
CID 115053028
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821
2-(3-bromophenyl)acetamide
CID 11736027
iodo 2-(3-bromophenyl)acetate
CID 155449676
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one?
The IUPAC name of 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one (CID 115515773) is 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one is O=C(CCCC(F)(F)F)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one?
The InChIKey is PYWNSTJWIREMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/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 1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one?
1-(3-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-(3-bromophenyl)-6,6,6-trifluorohexan-2-one is sourced from PubChem (CID 115515773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).