3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile

C17H10F4N2O — CID 123711068

IUPAC3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C17H10F4N2O/c18-12-4-5-13(14(19)8-12)16(10-24-16)17(20,21)15-6-3-11(9-23-15)2-1-7-22/h1-6,8-9H,10H2
InChIKeyROGZTVQCBXOYKO-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.91
Rot. Bonds4

About 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile

3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile (PubChem CID 123711068) has the molecular formula C17H10F4N2O and a molecular weight of 334.27 g/mol. Its IUPAC name is 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile
PubChem CID123711068
Molecular FormulaC17H10F4N2O
Molecular Weight334.27 g/mol
Exact Mass334.07
IUPAC Name3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C17H10F4N2O/c18-12-4-5-13(14(19)8-12)16(10-24-16)17(20,21)15-6-3-11(9-23-15)2-1-7-22/h1-6,8-9H,10H2
InChIKeyROGZTVQCBXOYKO-UHFFFAOYSA-N
XLogP3.91
TPSA49.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile with MolForge

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Related Compounds

Doxylamine
CID 3162
2-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 71541376
R-Doxylamine
CID 6852255
2-(2-(Phenylmethoxy)ethyl)pyridine
CID 95767
Doxylamine D5
CID 46781433
methyl (NE,4Z)-N-[[3-(1,1-difluoroethyl)phenyl]methylene]pyridine-4-carbohydrazonate
CID 9574534
Doxylamine, (S)-
CID 25271652
5-Bromo-2-((2-(2,4-difluorophenyl)oxiran-2-yl)difluoromethyl)pyridine
CID 10666332
1-(1-Methylpyridin-1-Ium-2-Yl)-N-[[2,3,4,5,6-Pentakis(Fluoranyl)phenyl]methoxy]methanimine
CID 60147027
2-[[4-[(4-Fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine
CID 19807296
2-[[2-(2,4-Difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 58554519
2-[2-(4-Fluorophenyl)oxiran-2-yl]pyridine
CID 86087508

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile (CID 123711068) is 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile is N#CC=Cc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.
What is the InChIKey of 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile?
The InChIKey is ROGZTVQCBXOYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2O/c18-12-4-5-13(14(19)8-12)16(10-24-16)17(20,21)15-6-3-11(9-23-15)2-1-7-22/h1-6,8-9H,10H2.
What are the key properties of 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile?
3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile has a molecular weight of 334.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 123711068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).