(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide

C18H15F3N2O4 — CID 31174918

IUPAC(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)12-27-15-8-5-13(6-9-15)11-22-17(24)10-7-14-3-1-2-4-16(14)23(25)26/h1-10H,11-12H2,(H,22,24)/b10-7+
InChIKeyPTFAYNYPUUDJEW-JXMROGBWSA-N
MW380.32 g/mol
LogP3.87
Rot. Bonds7

About (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 31174918) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
PubChem CID31174918
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)12-27-15-8-5-13(6-9-15)11-22-17(24)10-7-14-3-1-2-4-16(14)23(25)26/h1-10H,11-12H2,(H,22,24)/b10-7+
InChIKeyPTFAYNYPUUDJEW-JXMROGBWSA-N
XLogP3.87
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.87
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

3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9366323
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296
(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 34500553
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 46511788
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide (CID 31174918) is (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is PTFAYNYPUUDJEW-JXMROGBWSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)12-27-15-8-5-13(6-9-15)11-22-17(24)10-7-14-3-1-2-4-16(14)23(25)26/h1-10H,11-12H2,(H,22,24)/b10-7+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 380.32 g/mol, XLogP of 3.87, 7 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-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 31174918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).