(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C16H11F3N2O4 — CID 2678296

IUPAC(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O4/c17-16(18,19)25-13-8-6-12(7-9-13)20-15(22)10-5-11-3-1-2-4-14(11)21(23)24/h1-10H,(H,20,22)/b10-5+
InChIKeyLSYSDNMHAUYXJZ-BJMVGYQFSA-N
MW352.27 g/mol
LogP4.15
Rot. Bonds5

About (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 2678296) has the molecular formula C16H11F3N2O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID2678296
Molecular FormulaC16H11F3N2O4
Molecular Weight352.27 g/mol
Exact Mass352.07
IUPAC Name(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O4/c17-16(18,19)25-13-8-6-12(7-9-13)20-15(22)10-5-11-3-1-2-4-14(11)21(23)24/h1-10H,(H,20,22)/b10-5+
InChIKeyLSYSDNMHAUYXJZ-BJMVGYQFSA-N
XLogP4.15
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 38236759
(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
(E)-N-(2,6-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 51158962
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 2678296) is (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is LSYSDNMHAUYXJZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H11F3N2O4/c17-16(18,19)25-13-8-6-12(7-9-13)20-15(22)10-5-11-3-1-2-4-14(11)21(23)24/h1-10H,(H,20,22)/b10-5+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 352.27 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 2678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).