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

C18H15F3N2O3 — CID 26594345

IUPAC(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)15-7-4-13(5-8-15)10-11-22-17(24)9-6-14-2-1-3-16(12-14)23(25)26/h1-9,12H,10-11H2,(H,22,24)/b9-6+
InChIKeyCBGCWXHERGYOKP-RMKNXTFCSA-N
MW364.32 g/mol
LogP3.99
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 26594345) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
PubChem CID26594345
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)15-7-4-13(5-8-15)10-11-22-17(24)9-6-14-2-1-3-16(12-14)23(25)26/h1-9,12H,10-11H2,(H,22,24)/b9-6+
InChIKeyCBGCWXHERGYOKP-RMKNXTFCSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
CID 134000558
3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
CID 27774214
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 26594345) is (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is CBGCWXHERGYOKP-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)15-7-4-13(5-8-15)10-11-22-17(24)9-6-14-2-1-3-16(12-14)23(25)26/h1-9,12H,10-11H2,(H,22,24)/b9-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 364.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 26594345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).