4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile

C10H4ClF3N2O3 — CID 170996561

IUPAC4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c([N+](=O)[O-])cc(C(=O)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H4ClF3N2O3/c11-3-9(17)5-1-7(10(12,13)14)6(4-15)8(2-5)16(18)19/h1-2H,3H2
InChIKeyANXZDGHJEBJIRI-UHFFFAOYSA-N
MW292.60 g/mol
LogP2.91
Rot. Bonds3

About 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile

4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile (PubChem CID 170996561) has the molecular formula C10H4ClF3N2O3 and a molecular weight of 292.60 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile
PubChem CID170996561
Molecular FormulaC10H4ClF3N2O3
Molecular Weight292.60 g/mol
Exact Mass291.99
IUPAC Name4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c([N+](=O)[O-])cc(C(=O)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H4ClF3N2O3/c11-3-9(17)5-1-7(10(12,13)14)6(4-15)8(2-5)16(18)19/h1-2H,3H2
InChIKeyANXZDGHJEBJIRI-UHFFFAOYSA-N
XLogP2.91
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 52.91
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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Related Compounds

4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 171024448
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 118805558
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile (CID 170996561) is 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile is N#Cc1c([N+](=O)[O-])cc(C(=O)CCl)cc1C(F)(F)F.
What is the InChIKey of 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile?
The InChIKey is ANXZDGHJEBJIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N2O3/c11-3-9(17)5-1-7(10(12,13)14)6(4-15)8(2-5)16(18)19/h1-2H,3H2.
What are the key properties of 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile?
4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile has a molecular weight of 292.60 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170996561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).