2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile

C13H13BrFNO — CID 107955977

IUPAC2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO/c1-8(2)6-9(7-16)13(17)10-4-3-5-11(14)12(10)15/h3-5,8-9H,6H2,1-2H3
InChIKeyZVCDJKADNORBSW-UHFFFAOYSA-N
MW298.15 g/mol
LogP3.96
Rot. Bonds4

About 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile

2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile (PubChem CID 107955977) has the molecular formula C13H13BrFNO and a molecular weight of 298.15 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
PubChem CID107955977
Molecular FormulaC13H13BrFNO
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO/c1-8(2)6-9(7-16)13(17)10-4-3-5-11(14)12(10)15/h3-5,8-9H,6H2,1-2H3
InChIKeyZVCDJKADNORBSW-UHFFFAOYSA-N
XLogP3.96
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one
CID 106647287
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
CID 107332986
3-amino-1-(3-bromo-2-fluorophenyl)butan-1-one
CID 106647112
3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 106647523
3-bromo-2-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 106544486
3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723
1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one
CID 106644954
1-(3-bromo-2-fluorophenyl)-2-ethoxypentan-1-one
CID 106644947
(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutan-1-amine
CID 130869354
(3-bromo-2-fluorophenyl)-[1-(2-methylpropyl)cyclopentyl]methanone
CID 106647512

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile?
The IUPAC name of 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile (CID 107955977) is 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile is CC(C)CC(C#N)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile?
The InChIKey is ZVCDJKADNORBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-8(2)6-9(7-16)13(17)10-4-3-5-11(14)12(10)15/h3-5,8-9H,6H2,1-2H3.
What are the key properties of 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile?
2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile has a molecular weight of 298.15 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile is sourced from PubChem (CID 107955977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).