(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide

C16H16F3N3O2 — CID 108839145

IUPAC(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1C(F)(F)F)C(=O)NCC1CCCO1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)13-5-1-2-6-14(13)21-9-11(8-20)15(23)22-10-12-4-3-7-24-12/h1-2,5-6,9,12,21H,3-4,7,10H2,(H,22,23)/b11-9-
InChIKeyKFFLKHXLIPHMDH-LUAWRHEFSA-N
MW339.32 g/mol
LogP2.82
Rot. Bonds5

About (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide

(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide (PubChem CID 108839145) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
PubChem CID108839145
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1C(F)(F)F)C(=O)NCC1CCCO1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)13-5-1-2-6-14(13)21-9-11(8-20)15(23)22-10-12-4-3-7-24-12/h1-2,5-6,9,12,21H,3-4,7,10H2,(H,22,23)/b11-9-
InChIKeyKFFLKHXLIPHMDH-LUAWRHEFSA-N
XLogP2.82
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
1-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109045666
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide (CID 108839145) is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide is N#C/C(=C/Nc1ccccc1C(F)(F)F)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide?
The InChIKey is KFFLKHXLIPHMDH-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)13-5-1-2-6-14(13)21-9-11(8-20)15(23)22-10-12-4-3-7-24-12/h1-2,5-6,9,12,21H,3-4,7,10H2,(H,22,23)/b11-9-.
What are the key properties of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide?
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide has a molecular weight of 339.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide is sourced from PubChem (CID 108839145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).