(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C16H15F3N2O2 — CID 674856

IUPAC(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(C(F)(F)F)c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)13-4-1-3-11(8-13)7-12(9-20)15(22)21-10-14-5-2-6-23-14/h1,3-4,7-8,14H,2,5-6,10H2,(H,21,22)/b12-7+/t14-/m0/s1
InChIKeyRMFHJEFYUHZBKF-GMMCIKNFSA-N
MW324.30 g/mol
LogP2.91
Rot. Bonds4

About (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 674856) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID674856
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(C(F)(F)F)c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)13-4-1-3-11(8-13)7-12(9-20)15(22)21-10-14-5-2-6-23-14/h1,3-4,7-8,14H,2,5-6,10H2,(H,21,22)/b12-7+/t14-/m0/s1
InChIKeyRMFHJEFYUHZBKF-GMMCIKNFSA-N
XLogP2.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-Cyano-3-(4-isopropylphenyl)-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5760260
(2E)-2-cyano-3-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 5760253
(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide
CID 57390644
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6035683
(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734265
Benzamide, N-tetrahydrofurfuryl-3-trifluoromethyl-
CID 531805
trans-Cinnamamide, N-tetrahydrofurfuryl-3-trifluoromethyl-
CID 5353223
3-phenyl-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5333373
(Z)-2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2375626
2-cyano-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2375628
(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5725197
3-(2-chloro-6-fluorophenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5760261

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 674856) is (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1cccc(C(F)(F)F)c1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RMFHJEFYUHZBKF-GMMCIKNFSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)13-4-1-3-11(8-13)7-12(9-20)15(22)21-10-14-5-2-6-23-14/h1,3-4,7-8,14H,2,5-6,10H2,(H,21,22)/b12-7+/t14-/m0/s1.
What are the key properties of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 674856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).