2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one

C12H12Br2F2O — CID 107616973

IUPAC2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H12Br2F2O/c1-6(2)12(17)9(14)3-7-4-11(16)8(13)5-10(7)15/h4-6,9H,3H2,1-2H3
InChIKeyVUENPIJBVLTAFS-UHFFFAOYSA-N
MW370.03 g/mol
LogP4.26
Rot. Bonds4

About 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one

2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one (PubChem CID 107616973) has the molecular formula C12H12Br2F2O and a molecular weight of 370.03 g/mol. Its IUPAC name is 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
PubChem CID107616973
Molecular FormulaC12H12Br2F2O
Molecular Weight370.03 g/mol
Exact Mass367.92
IUPAC Name2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H12Br2F2O/c1-6(2)12(17)9(14)3-7-4-11(16)8(13)5-10(7)15/h4-6,9H,3H2,1-2H3
InChIKeyVUENPIJBVLTAFS-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.03
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-(4-bromo-2,5-difluorophenyl)propanamide
CID 107608482
2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one
CID 62395712
1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene
CID 171649780
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983
methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
CID 102855684
2-bromo-3-(2,4-difluorophenyl)propanamide
CID 104512951
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 65489263
1-(5-bromo-2-fluoro-4-methylphenyl)propan-2-ol
CID 117369420
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one (CID 107616973) is 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one is CC(C)C(=O)C(Br)Cc1cc(F)c(Br)cc1F.
What is the InChIKey of 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one?
The InChIKey is VUENPIJBVLTAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F2O/c1-6(2)12(17)9(14)3-7-4-11(16)8(13)5-10(7)15/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one?
2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one has a molecular weight of 370.03 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 107616973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).