1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

C17H9F2NS — CID 141422769

IUPAC1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESFC(F)=Cc1ccc(C#Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H9F2NS/c18-17(19)11-15-5-3-13(4-6-15)1-2-14-7-9-16(10-8-14)20-12-21/h3-11H
InChIKeyIPUDQPSMWRVKRS-UHFFFAOYSA-N
MW297.33 g/mol
LogP5.06
Rot. Bonds2

About 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (PubChem CID 141422769) has the molecular formula C17H9F2NS and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
PubChem CID141422769
Molecular FormulaC17H9F2NS
Molecular Weight297.33 g/mol
Exact Mass297.04
IUPAC Name1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESFC(F)=Cc1ccc(C#Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H9F2NS/c18-17(19)11-15-5-3-13(4-6-15)1-2-14-7-9-16(10-8-14)20-12-21/h3-11H
InChIKeyIPUDQPSMWRVKRS-UHFFFAOYSA-N
XLogP5.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (CID 141422769) is 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is FC(F)=Cc1ccc(C#Cc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The InChIKey is IPUDQPSMWRVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2NS/c18-17(19)11-15-5-3-13(4-6-15)1-2-14-7-9-16(10-8-14)20-12-21/h3-11H.
What are the key properties of 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene has a molecular weight of 297.33 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is sourced from PubChem (CID 141422769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).