2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile

C14H13BrF3NO — CID 107332986

IUPAC2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H13BrF3NO/c1-8(2)5-9(7-19)13(20)11-4-3-10(15)6-12(11)14(16,17)18/h3-4,6,8-9H,5H2,1-2H3
InChIKeyRRYCPVWWPADNAB-UHFFFAOYSA-N
MW348.16 g/mol
LogP4.84
Rot. Bonds4

About 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile

2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile (PubChem CID 107332986) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
PubChem CID107332986
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H13BrF3NO/c1-8(2)5-9(7-19)13(20)11-4-3-10(15)6-12(11)14(16,17)18/h3-4,6,8-9H,5H2,1-2H3
InChIKeyRRYCPVWWPADNAB-UHFFFAOYSA-N
XLogP4.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 54.84
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

4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
CID 107955977
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile (CID 107332986) is 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile is CC(C)CC(C#N)C(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile?
The InChIKey is RRYCPVWWPADNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c1-8(2)5-9(7-19)13(20)11-4-3-10(15)6-12(11)14(16,17)18/h3-4,6,8-9H,5H2,1-2H3.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile?
2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile has a molecular weight of 348.16 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile is sourced from PubChem (CID 107332986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).