3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile

C10H7BrFNO — CID 130542000

IUPAC3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile
SMILESCC1(c2ccc(Br)cc2F)OC1C#N
InChIInChI=1S/C10H7BrFNO/c1-10(9(5-13)14-10)7-3-2-6(11)4-8(7)12/h2-4,9H,1H3
InChIKeyABSLXOHIULFZHP-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.73
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile

3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile (PubChem CID 130542000) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile
PubChem CID130542000
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile
SMILESCC1(c2ccc(Br)cc2F)OC1C#N
InChIInChI=1S/C10H7BrFNO/c1-10(9(5-13)14-10)7-3-2-6(11)4-8(7)12/h2-4,9H,1H3
InChIKeyABSLXOHIULFZHP-UHFFFAOYSA-N
XLogP2.73
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)cyclopropane-1-carbonitrile
CID 58762329
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[1-(4-bromo-2-fluorophenyl)cyclopropyl]methanamine;hydrochloride
CID 75537413
1-(4-bromo-2-fluorophenyl)cyclopentan-1-amine
CID 83412154
2-(4-bromo-2-fluorophenyl)-4-ethyl-2-methyl-1,3-thiazolidine
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CID 82974071
5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile
CID 170163156
(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107774044
4-bromo-1,2-difluorobenzene;dihydrofluoride
CID 174492303
5-bromo-2-(1-methylcyclobutyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile (CID 130542000) is 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile is CC1(c2ccc(Br)cc2F)OC1C#N.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile?
The InChIKey is ABSLXOHIULFZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c1-10(9(5-13)14-10)7-3-2-6(11)4-8(7)12/h2-4,9H,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile?
3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile has a molecular weight of 256.07 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-3-methyloxirane-2-carbonitrile is sourced from PubChem (CID 130542000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).