(Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

C19H15F3N2O3 — CID 1113654

IUPAC(Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)N1CCOCC1
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)15-3-1-2-13(10-15)17-5-4-16(27-17)11-14(12-23)18(25)24-6-8-26-9-7-24/h1-5,10-11H,6-9H2/b14-11-
InChIKeyWQMYRDOJKICLOE-KAMYIIQDSA-N
MW376.33 g/mol
LogP3.73
Rot. Bonds3

About (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

(Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (PubChem CID 1113654) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
PubChem CID1113654
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name(Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)N1CCOCC1
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)15-3-1-2-13(10-15)17-5-4-16(27-17)11-14(12-23)18(25)24-6-8-26-9-7-24/h1-5,10-11H,6-9H2/b14-11-
InChIKeyWQMYRDOJKICLOE-KAMYIIQDSA-N
XLogP3.73
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (CID 1113654) is (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The InChIKey is WQMYRDOJKICLOE-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c20-19(21,22)15-3-1-2-13(10-15)17-5-4-16(27-17)11-14(12-23)18(25)24-6-8-26-9-7-24/h1-5,10-11H,6-9H2/b14-11-.
What are the key properties of (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
(Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile has a molecular weight of 376.33 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(morpholine-4-carbonyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1113654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).