4-cyano-3-nitro-5-(trifluoromethyl)benzamide

C9H4F3N3O3 — CID 170995990

IUPAC4-cyano-3-nitro-5-(trifluoromethyl)benzamide
SMILESN#Cc1c([N+](=O)[O-])cc(C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)6-1-4(8(14)16)2-7(15(17)18)5(6)3-13/h1-2H,(H2,14,16)
InChIKeyUPUFWZOVXCOIPZ-UHFFFAOYSA-N
MW259.14 g/mol
LogP1.58
Rot. Bonds2

About 4-cyano-3-nitro-5-(trifluoromethyl)benzamide

4-cyano-3-nitro-5-(trifluoromethyl)benzamide (PubChem CID 170995990) has the molecular formula C9H4F3N3O3 and a molecular weight of 259.14 g/mol. Its IUPAC name is 4-cyano-3-nitro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-cyano-3-nitro-5-(trifluoromethyl)benzamide
PubChem CID170995990
Molecular FormulaC9H4F3N3O3
Molecular Weight259.14 g/mol
Exact Mass259.02
IUPAC Name4-cyano-3-nitro-5-(trifluoromethyl)benzamide
SMILESN#Cc1c([N+](=O)[O-])cc(C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)6-1-4(8(14)16)2-7(15(17)18)5(6)3-13/h1-2H,(H2,14,16)
InChIKeyUPUFWZOVXCOIPZ-UHFFFAOYSA-N
XLogP1.58
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile
CID 170996561
3-cyano-5-nitro-4-(trifluoromethyl)benzamide
CID 170996247
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
3-cyano-4-methoxy-5-nitrobenzamide
CID 171031401
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
2-cyano-5-formyl-3-nitrobenzamide
CID 171018132

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-nitro-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-cyano-3-nitro-5-(trifluoromethyl)benzamide (CID 170995990) is 4-cyano-3-nitro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-cyano-3-nitro-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-cyano-3-nitro-5-(trifluoromethyl)benzamide is N#Cc1c([N+](=O)[O-])cc(C(N)=O)cc1C(F)(F)F.
What is the InChIKey of 4-cyano-3-nitro-5-(trifluoromethyl)benzamide?
The InChIKey is UPUFWZOVXCOIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O3/c10-9(11,12)6-1-4(8(14)16)2-7(15(17)18)5(6)3-13/h1-2H,(H2,14,16).
What are the key properties of 4-cyano-3-nitro-5-(trifluoromethyl)benzamide?
4-cyano-3-nitro-5-(trifluoromethyl)benzamide has a molecular weight of 259.14 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-nitro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170995990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).