4-(2-bromo-4-fluorophenyl)iminobutan-2-one

C10H9BrFNO — CID 150135086

IUPAC4-(2-bromo-4-fluorophenyl)iminobutan-2-one
SMILESCC(=O)C/C=N/c1ccc(F)cc1Br
InChIInChI=1S/C10H9BrFNO/c1-7(14)4-5-13-10-3-2-8(12)6-9(10)11/h2-3,5-6H,4H2,1H3/b13-5+
InChIKeyFCBKVYQFXWOBAL-WLRTZDKTSA-N
MW258.09 g/mol
LogP3.27
Rot. Bonds3

About 4-(2-bromo-4-fluorophenyl)iminobutan-2-one

4-(2-bromo-4-fluorophenyl)iminobutan-2-one (PubChem CID 150135086) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)iminobutan-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)iminobutan-2-one
PubChem CID150135086
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name4-(2-bromo-4-fluorophenyl)iminobutan-2-one
SMILESCC(=O)C/C=N/c1ccc(F)cc1Br
InChIInChI=1S/C10H9BrFNO/c1-7(14)4-5-13-10-3-2-8(12)6-9(10)11/h2-3,5-6H,4H2,1H3/b13-5+
InChIKeyFCBKVYQFXWOBAL-WLRTZDKTSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-fluorophenyl)-3-oxobutanamide
CID 28939516
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343950
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
N-(2-bromo-4-fluorophenyl)-3-methylbut-2-enamide
CID 43134331
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
5-(2-bromo-5-fluorophenyl)-4-methylpentan-2-one
CID 64720945
1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one
CID 4558822

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)iminobutan-2-one?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)iminobutan-2-one (CID 150135086) is 4-(2-bromo-4-fluorophenyl)iminobutan-2-one.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)iminobutan-2-one?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)iminobutan-2-one is CC(=O)C/C=N/c1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)iminobutan-2-one?
The InChIKey is FCBKVYQFXWOBAL-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H9BrFNO/c1-7(14)4-5-13-10-3-2-8(12)6-9(10)11/h2-3,5-6H,4H2,1H3/b13-5+.
What are the key properties of 4-(2-bromo-4-fluorophenyl)iminobutan-2-one?
4-(2-bromo-4-fluorophenyl)iminobutan-2-one has a molecular weight of 258.09 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)iminobutan-2-one is sourced from PubChem (CID 150135086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).