6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile

C11H5BrF3NO2 — CID 171012564

IUPAC6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(=O)CBr)ccc(C(F)(F)F)c1C=O
InChIInChI=1S/C11H5BrF3NO2/c12-3-10(18)6-1-2-9(11(13,14)15)8(5-17)7(6)4-16/h1-2,5H,3H2
InChIKeyXANWGFKHVJCGEH-UHFFFAOYSA-N
MW320.06 g/mol
LogP2.97
Rot. Bonds3

About 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile

6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile (PubChem CID 171012564) has the molecular formula C11H5BrF3NO2 and a molecular weight of 320.06 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
PubChem CID171012564
Molecular FormulaC11H5BrF3NO2
Molecular Weight320.06 g/mol
Exact Mass318.95
IUPAC Name6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(=O)CBr)ccc(C(F)(F)F)c1C=O
InChIInChI=1S/C11H5BrF3NO2/c12-3-10(18)6-1-2-9(11(13,14)15)8(5-17)7(6)4-16/h1-2,5H,3H2
InChIKeyXANWGFKHVJCGEH-UHFFFAOYSA-N
XLogP2.97
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
CID 171013351
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
2-(2-bromoacetyl)-3-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022225
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
CID 171020748
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 171030108
2-bromo-1-[3-bromo-2-hydroxy-4-(trifluoromethyl)phenyl]ethanone
CID 171007461
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile (CID 171012564) is 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile is N#Cc1c(C(=O)CBr)ccc(C(F)(F)F)c1C=O.
What is the InChIKey of 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is XANWGFKHVJCGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2/c12-3-10(18)6-1-2-9(11(13,14)15)8(5-17)7(6)4-16/h1-2,5H,3H2.
What are the key properties of 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile?
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 320.06 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171012564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).