4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene

C17H8F3NS — CID 141422766

IUPAC4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
SMILESFC(F)=Cc1ccc(C#Cc2ccc(N=C=S)c(F)c2)cc1
InChIInChI=1S/C17H8F3NS/c18-15-9-13(7-8-16(15)21-11-22)4-1-12-2-5-14(6-3-12)10-17(19)20/h2-3,5-10H
InChIKeyYRHARNATOPVJGW-UHFFFAOYSA-N
MW315.32 g/mol
LogP5.20
Rot. Bonds2

About 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene

4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene (PubChem CID 141422766) has the molecular formula C17H8F3NS and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene.

Molecular Properties

Compound Name4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
PubChem CID141422766
Molecular FormulaC17H8F3NS
Molecular Weight315.32 g/mol
Exact Mass315.03
IUPAC Name4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
SMILESFC(F)=Cc1ccc(C#Cc2ccc(N=C=S)c(F)c2)cc1
InChIInChI=1S/C17H8F3NS/c18-15-9-13(7-8-16(15)21-11-22)4-1-12-2-5-14(6-3-12)10-17(19)20/h2-3,5-10H
InChIKeyYRHARNATOPVJGW-UHFFFAOYSA-N
XLogP5.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 55.20
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 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
The IUPAC name of 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene (CID 141422766) is 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene.
What is the SMILES notation for 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
The canonical SMILES for 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene is FC(F)=Cc1ccc(C#Cc2ccc(N=C=S)c(F)c2)cc1.
What is the InChIKey of 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
The InChIKey is YRHARNATOPVJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3NS/c18-15-9-13(7-8-16(15)21-11-22)4-1-12-2-5-14(6-3-12)10-17(19)20/h2-3,5-10H.
What are the key properties of 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene has a molecular weight of 315.32 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,2-difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene is sourced from PubChem (CID 141422766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).