(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C15H8F3N3O4 — CID 126249870

IUPAC(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)10-2-1-3-11(7-10)20-14(22)9(8-19)6-12-4-5-13(25-12)21(23)24/h1-7H,(H,20,22)/b9-6-
InChIKeyZMXYENMDSQNHHR-TWGQIWQCSA-N
MW351.24 g/mol
LogP3.75
Rot. Bonds4

About (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126249870) has the molecular formula C15H8F3N3O4 and a molecular weight of 351.24 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126249870
Molecular FormulaC15H8F3N3O4
Molecular Weight351.24 g/mol
Exact Mass351.05
IUPAC Name(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)10-2-1-3-11(7-10)20-14(22)9(8-19)6-12-4-5-13(25-12)21(23)24/h1-7H,(H,20,22)/b9-6-
InChIKeyZMXYENMDSQNHHR-TWGQIWQCSA-N
XLogP3.75
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(Z)-2-cyano-N-naphthalen-2-yl-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 21209388
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126235267
(Z)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138629
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138626
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126249870) is (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZMXYENMDSQNHHR-TWGQIWQCSA-N. The full InChI is InChI=1S/C15H8F3N3O4/c16-15(17,18)10-2-1-3-11(7-10)20-14(22)9(8-19)6-12-4-5-13(25-12)21(23)24/h1-7H,(H,20,22)/b9-6-.
What are the key properties of (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 351.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126249870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).