1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one

C12H13BrF2O — CID 107896453

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C12H13BrF2O/c1-3-4-7(2)12(16)8-5-6-9(14)11(15)10(8)13/h5-7H,3-4H2,1-2H3
InChIKeyDZNAHSVFGUHJGT-UHFFFAOYSA-N
MW291.13 g/mol
LogP4.35
Rot. Bonds4

About 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one

1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one (PubChem CID 107896453) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
PubChem CID107896453
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C12H13BrF2O/c1-3-4-7(2)12(16)8-5-6-9(14)11(15)10(8)13/h5-7H,3-4H2,1-2H3
InChIKeyDZNAHSVFGUHJGT-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
2-bromo-3,4-difluorobenzoic acid
CID 22621204
1-(2-bromophenyl)-2-methylpentan-1-one
CID 107891390
1-(2-amino-3-fluorophenyl)-2-methylpentan-1-one
CID 107890280
1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
CID 146006154
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
CID 114246172
methyl 5-chloro-2-(2-methylpentanoyl)benzoate
CID 146010479
N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
CID 79754946
2-methyl-1-(2,4,6-trifluorophenyl)pentan-1-one
CID 43160551
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one (CID 107896453) is 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one is CCCC(C)C(=O)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one?
The InChIKey is DZNAHSVFGUHJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-3-4-7(2)12(16)8-5-6-9(14)11(15)10(8)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one?
1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one has a molecular weight of 291.13 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one is sourced from PubChem (CID 107896453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).