4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile

C10H5BrF3NO2 — CID 171028569

IUPAC4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(C(=O)CBr)cc1OC(F)(F)F
InChIInChI=1S/C10H5BrF3NO2/c11-4-8(16)6-1-2-7(5-15)9(3-6)17-10(12,13)14/h1-3H,4H2
InChIKeyOZMGYRLATBOOTH-UHFFFAOYSA-N
MW308.05 g/mol
LogP3.03
Rot. Bonds3

About 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile

4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile (PubChem CID 171028569) has the molecular formula C10H5BrF3NO2 and a molecular weight of 308.05 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
PubChem CID171028569
Molecular FormulaC10H5BrF3NO2
Molecular Weight308.05 g/mol
Exact Mass306.95
IUPAC Name4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(C(=O)CBr)cc1OC(F)(F)F
InChIInChI=1S/C10H5BrF3NO2/c11-4-8(16)6-1-2-7(5-15)9(3-6)17-10(12,13)14/h1-3H,4H2
InChIKeyOZMGYRLATBOOTH-UHFFFAOYSA-N
XLogP3.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.05
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 118816556
5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019624
1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 167820267
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82258660
2-iodo-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 90656956

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile (CID 171028569) is 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile is N#Cc1ccc(C(=O)CBr)cc1OC(F)(F)F.
What is the InChIKey of 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile?
The InChIKey is OZMGYRLATBOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2/c11-4-8(16)6-1-2-7(5-15)9(3-6)17-10(12,13)14/h1-3H,4H2.
What are the key properties of 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile?
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile has a molecular weight of 308.05 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 171028569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).