(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C17H11F3N2O2 — CID 25337148

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)13-2-3-14(22-10-13)12(9-21)7-11-1-4-15-16(8-11)24-6-5-23-15/h1-4,7-8,10H,5-6H2/b12-7+
InChIKeyPHQAGGYPHWSXIE-KPKJPENVSA-N
MW332.28 g/mol
LogP3.94
Rot. Bonds2

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 25337148) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID25337148
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)13-2-3-14(22-10-13)12(9-21)7-11-1-4-15-16(8-11)24-6-5-23-15/h1-4,7-8,10H,5-6H2/b12-7+
InChIKeyPHQAGGYPHWSXIE-KPKJPENVSA-N
XLogP3.94
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 25337148) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is N#C/C(=C\c1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is PHQAGGYPHWSXIE-KPKJPENVSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)13-2-3-14(22-10-13)12(9-21)7-11-1-4-15-16(8-11)24-6-5-23-15/h1-4,7-8,10H,5-6H2/b12-7+.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 332.28 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 25337148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).