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

C10H4BrF3N2O3 — CID 170996585

IUPAC4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CBr)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H4BrF3N2O3/c11-3-7(17)6-2-1-5(4-15)9(16(18)19)8(6)10(12,13)14/h1-2H,3H2
InChIKeyPGAOLTVVTBAYGD-UHFFFAOYSA-N
MW337.05 g/mol
LogP3.06
Rot. Bonds3

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

4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile (PubChem CID 170996585) has the molecular formula C10H4BrF3N2O3 and a molecular weight of 337.05 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
PubChem CID170996585
Molecular FormulaC10H4BrF3N2O3
Molecular Weight337.05 g/mol
Exact Mass335.94
IUPAC Name4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CBr)c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H4BrF3N2O3/c11-3-7(17)6-2-1-5(4-15)9(16(18)19)8(6)10(12,13)14/h1-2H,3H2
InChIKeyPGAOLTVVTBAYGD-UHFFFAOYSA-N
XLogP3.06
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.05
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile (CID 170996585) is 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(=O)CBr)c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile?
The InChIKey is PGAOLTVVTBAYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N2O3/c11-3-7(17)6-2-1-5(4-15)9(16(18)19)8(6)10(12,13)14/h1-2H,3H2.
What are the key properties of 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile?
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile has a molecular weight of 337.05 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170996585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).