2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride

C9H2ClF3N2O3 — CID 170996328

IUPAC2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C9H2ClF3N2O3/c10-8(16)7-4(3-14)1-5(15(17)18)2-6(7)9(11,12)13/h1-2H
InChIKeyIGOOPXAFXRECRK-UHFFFAOYSA-N
MW278.57 g/mol
LogP2.86
Rot. Bonds2

About 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride

2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride (PubChem CID 170996328) has the molecular formula C9H2ClF3N2O3 and a molecular weight of 278.57 g/mol. Its IUPAC name is 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
PubChem CID170996328
Molecular FormulaC9H2ClF3N2O3
Molecular Weight278.57 g/mol
Exact Mass277.97
IUPAC Name2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C9H2ClF3N2O3/c10-8(16)7-4(3-14)1-5(15(17)18)2-6(7)9(11,12)13/h1-2H
InChIKeyIGOOPXAFXRECRK-UHFFFAOYSA-N
XLogP2.86
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171015063
3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
CID 171031506
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
4-chloro-2-cyano-6-(trifluoromethyl)benzoic acid
CID 118828419
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
5-nitrobenzene-1,2,3-tricarbonyl chloride
CID 20511963
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
CID 134646728
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride (CID 170996328) is 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride is N#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1C(=O)Cl.
What is the InChIKey of 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride?
The InChIKey is IGOOPXAFXRECRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF3N2O3/c10-8(16)7-4(3-14)1-5(15(17)18)2-6(7)9(11,12)13/h1-2H.
What are the key properties of 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride?
2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride has a molecular weight of 278.57 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 170996328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).