N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide

C16H9F5N4O4 — CID 158712617

IUPACN-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide
SMILESN#Cc1ccc(F)c(NC(=O)C(F)(F)F)c1.NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4F4N2O.C7H5FN2O3/c10-6-2-1-5(4-14)3-7(6)15-8(16)9(11,12)13;8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H,15,16);1-3H,(H2,9,11)
InChIKeyIIXLTOACBTYNAV-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.03
Rot. Bonds3

About N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide

N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide (PubChem CID 158712617) has the molecular formula C16H9F5N4O4 and a molecular weight of 416.26 g/mol. Its IUPAC name is N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide
PubChem CID158712617
Molecular FormulaC16H9F5N4O4
Molecular Weight416.26 g/mol
Exact Mass416.05
IUPAC NameN-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide
SMILESN#Cc1ccc(F)c(NC(=O)C(F)(F)F)c1.NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4F4N2O.C7H5FN2O3/c10-6-2-1-5(4-14)3-7(6)15-8(16)9(11,12)13;8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H,15,16);1-3H,(H2,9,11)
InChIKeyIIXLTOACBTYNAV-UHFFFAOYSA-N
XLogP3.03
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2,5-dicyanophenyl)-2,2,2-trifluoroacetamide
CID 142005555
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
3-fluoro-4-nitrobenzamide
CID 11423967
3-cyano-4-fluorobenzamide
CID 68505906
N-(5-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601735
3-[(4-cyanophenyl)methylamino]-4-fluorobenzamide
CID 43701025
3-cyano-5-nitro-4-(trifluoromethyl)benzamide
CID 170996247
3-fluoro-4-nitrobenzamide;urea
CID 162262537
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(4-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601732
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide
CID 158537950

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide (CID 158712617) is N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide is N#Cc1ccc(F)c(NC(=O)C(F)(F)F)c1.NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide?
The InChIKey is IIXLTOACBTYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4N2O.C7H5FN2O3/c10-6-2-1-5(4-14)3-7(6)15-8(16)9(11,12)13;8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H,15,16);1-3H,(H2,9,11).
What are the key properties of N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide?
N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide has a molecular weight of 416.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 158712617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).