(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C16H17F3N2O4 — CID 90554786

IUPAC(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)11-20(13-7-9-25-10-8-13)15(22)6-3-12-1-4-14(5-2-12)21(23)24/h1-6,13H,7-11H2/b6-3+
InChIKeyWLTYEWVSTWWWPK-ZZXKWVIFSA-N
MW358.32 g/mol
LogP3.18
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 90554786) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID90554786
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)11-20(13-7-9-25-10-8-13)15(22)6-3-12-1-4-14(5-2-12)21(23)24/h1-6,13H,7-11H2/b6-3+
InChIKeyWLTYEWVSTWWWPK-ZZXKWVIFSA-N
XLogP3.18
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197485
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930
(E)-3-(3-aminophenyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 115343806
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 43595987
2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126778630
(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide
CID 82177155
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 3316680
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18192972

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 90554786) is (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is WLTYEWVSTWWWPK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)11-20(13-7-9-25-10-8-13)15(22)6-3-12-1-4-14(5-2-12)21(23)24/h1-6,13H,7-11H2/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 358.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 90554786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).