3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one

C10H7Br2F3O — CID 24756364

IUPAC3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
SMILESO=C(C(Br)C(Br)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7Br2F3O/c11-7(6-4-2-1-3-5-6)8(12)9(16)10(13,14)15/h1-5,7-8H
InChIKeyRFYBJFQRTSLAFU-UHFFFAOYSA-N
MW359.97 g/mol
LogP4.02
Rot. Bonds3

About 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one

3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one (PubChem CID 24756364) has the molecular formula C10H7Br2F3O and a molecular weight of 359.97 g/mol. Its IUPAC name is 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one.

Molecular Properties

Compound Name3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
PubChem CID24756364
Molecular FormulaC10H7Br2F3O
Molecular Weight359.97 g/mol
Exact Mass357.88
IUPAC Name3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
SMILESO=C(C(Br)C(Br)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7Br2F3O/c11-7(6-4-2-1-3-5-6)8(12)9(16)10(13,14)15/h1-5,7-8H
InChIKeyRFYBJFQRTSLAFU-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.97
LogP ≤ 54.02
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

methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
2,3-dibromo-3-phenyl-N-(1-phenylethyl)propanamide
CID 2788217
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
3,3,3-trifluoro-2-phenylpropanoyl bromide
CID 174737113
methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate
CID 139760183
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113
2-bromo-3-phenylbutanedioic acid
CID 18967008
(2R,3S)-2,3-dibromo-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 98068965

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one?
The IUPAC name of 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one (CID 24756364) is 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one.
What is the SMILES notation for 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one?
The canonical SMILES for 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one is O=C(C(Br)C(Br)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one?
The InChIKey is RFYBJFQRTSLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3O/c11-7(6-4-2-1-3-5-6)8(12)9(16)10(13,14)15/h1-5,7-8H.
What are the key properties of 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one?
3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one has a molecular weight of 359.97 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one is sourced from PubChem (CID 24756364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).