1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one

C13H16BrFO — CID 115789993

IUPAC1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
SMILESCC(C)C(C)C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H16BrFO/c1-8(2)9(3)12(16)7-10-5-4-6-11(15)13(10)14/h4-6,8-9H,7H2,1-3H3
InChIKeyURAFFVRFGQGJHH-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.99
Rot. Bonds4

About 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one

1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one (PubChem CID 115789993) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
PubChem CID115789993
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
SMILESCC(C)C(C)C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H16BrFO/c1-8(2)9(3)12(16)7-10-5-4-6-11(15)13(10)14/h4-6,8-9H,7H2,1-3H3
InChIKeyURAFFVRFGQGJHH-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
CID 116599027
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
CID 116606718
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
CID 105121364
(2R)-4-(2-bromo-3-fluorophenyl)butan-2-ol
CID 164664102
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
CID 103454108
1-(2-bromo-3-fluorophenyl)-3-(ethylamino)propan-2-one
CID 116562639
2-bromo-1-fluoro-3-(2-methylbutyl)benzene
CID 131992964

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one (CID 115789993) is 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one is CC(C)C(C)C(=O)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one?
The InChIKey is URAFFVRFGQGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-8(2)9(3)12(16)7-10-5-4-6-11(15)13(10)14/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one?
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one has a molecular weight of 287.17 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one is sourced from PubChem (CID 115789993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).