1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one

C15H20BrFO — CID 114967990

IUPAC1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1ccc(F)cc1Br)C(C)(C)C
InChIInChI=1S/C15H20BrFO/c1-10(15(2,3)4)7-13(18)8-11-5-6-12(17)9-14(11)16/h5-6,9-10H,7-8H2,1-4H3
InChIKeyJIWUWECNZUSDCG-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.77
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one

1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one (PubChem CID 114967990) has the molecular formula C15H20BrFO and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
PubChem CID114967990
Molecular FormulaC15H20BrFO
Molecular Weight315.23 g/mol
Exact Mass314.07
IUPAC Name1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1ccc(F)cc1Br)C(C)(C)C
InChIInChI=1S/C15H20BrFO/c1-10(15(2,3)4)7-13(18)8-11-5-6-12(17)9-14(11)16/h5-6,9-10H,7-8H2,1-4H3
InChIKeyJIWUWECNZUSDCG-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
CID 116596500
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
4-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-one
CID 116606369
4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one
CID 116614717
1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
CID 116594286
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 66115474
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965919

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one (CID 114967990) is 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one is CC(CC(=O)Cc1ccc(F)cc1Br)C(C)(C)C.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one?
The InChIKey is JIWUWECNZUSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO/c1-10(15(2,3)4)7-13(18)8-11-5-6-12(17)9-14(11)16/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one?
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one has a molecular weight of 315.23 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 114967990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).