2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one

C9H6Br2F2O — CID 130757472

IUPAC2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one
SMILESO=C(c1cc(F)cc(F)c1)C(Br)CBr
InChIInChI=1S/C9H6Br2F2O/c10-4-8(11)9(14)5-1-6(12)3-7(13)2-5/h1-3,8H,4H2
InChIKeyXWOKIOVIXJEXQN-UHFFFAOYSA-N
MW327.95 g/mol
LogP3.31
Rot. Bonds3

About 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one

2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one (PubChem CID 130757472) has the molecular formula C9H6Br2F2O and a molecular weight of 327.95 g/mol. Its IUPAC name is 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one
PubChem CID130757472
Molecular FormulaC9H6Br2F2O
Molecular Weight327.95 g/mol
Exact Mass325.88
IUPAC Name2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one
SMILESO=C(c1cc(F)cc(F)c1)C(Br)CBr
InChIInChI=1S/C9H6Br2F2O/c10-4-8(11)9(14)5-1-6(12)3-7(13)2-5/h1-3,8H,4H2
InChIKeyXWOKIOVIXJEXQN-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.95
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
1-(3,5-difluorophenyl)-2,2-difluoroethanone
CID 91636131
2,3-dibromo-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 130136778
(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004
2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one
CID 130137047
2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one
CID 146006635
bis(3,5-difluorophenyl)methanone
CID 2760569
2-amino-1-(3,5-difluorophenyl)pent-4-en-1-one
CID 116607060
2-amino-1-(3,5-difluorophenyl)-3-methoxypropan-1-one
CID 116594175
2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
CID 116611562
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
2-(aminomethyl)-1-(3,5-difluorophenyl)pentan-1-one
CID 116574642

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one (CID 130757472) is 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one is O=C(c1cc(F)cc(F)c1)C(Br)CBr.
What is the InChIKey of 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one?
The InChIKey is XWOKIOVIXJEXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2O/c10-4-8(11)9(14)5-1-6(12)3-7(13)2-5/h1-3,8H,4H2.
What are the key properties of 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one?
2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one has a molecular weight of 327.95 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-(3,5-difluorophenyl)propan-1-one is sourced from PubChem (CID 130757472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).