2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile

C11H5BrF3NO2 — CID 171013351

IUPAC2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(C=O)c1C(=O)CBr
InChIInChI=1S/C11H5BrF3NO2/c12-3-9(18)10-6(4-16)1-2-8(7(10)5-17)11(13,14)15/h1-2,5H,3H2
InChIKeySEPXPJQINFCIKR-UHFFFAOYSA-N
MW320.06 g/mol
LogP2.97
Rot. Bonds3

About 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile

2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile (PubChem CID 171013351) has the molecular formula C11H5BrF3NO2 and a molecular weight of 320.06 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
PubChem CID171013351
Molecular FormulaC11H5BrF3NO2
Molecular Weight320.06 g/mol
Exact Mass318.95
IUPAC Name2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(C=O)c1C(=O)CBr
InChIInChI=1S/C11H5BrF3NO2/c12-3-9(18)10-6(4-16)1-2-8(7(10)5-17)11(13,14)15/h1-2,5H,3H2
InChIKeySEPXPJQINFCIKR-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-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022225
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
CID 134642232
2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019982
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde
CID 171014814
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile (CID 171013351) is 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(C=O)c1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is SEPXPJQINFCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2/c12-3-9(18)10-6(4-16)1-2-8(7(10)5-17)11(13,14)15/h1-2,5H,3H2.
What are the key properties of 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile?
2-(2-bromoacetyl)-3-formyl-4-(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 2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171013351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).