4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile

C16H8F2N2S — CID 73448226

IUPAC4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile
SMILESN#Cc1ccc(C=Cc2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C16H8F2N2S/c17-14-7-13(8-15(18)16(14)20-10-21)6-3-11-1-4-12(9-19)5-2-11/h1-8H
InChIKeyYVCCLWYEQFVBHI-UHFFFAOYSA-N
MW298.32 g/mol
LogP4.74
Rot. Bonds3

About 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile

4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile (PubChem CID 73448226) has the molecular formula C16H8F2N2S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile
PubChem CID73448226
Molecular FormulaC16H8F2N2S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile
SMILESN#Cc1ccc(C=Cc2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C16H8F2N2S/c17-14-7-13(8-15(18)16(14)20-10-21)6-3-11-1-4-12(9-19)5-2-11/h1-8H
InChIKeyYVCCLWYEQFVBHI-UHFFFAOYSA-N
XLogP4.74
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
CID 163447094
4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 102018905
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
CID 171752426
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene
CID 18521121
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
4-prop-1-enylbenzonitrile
CID 68719840
4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile
CID 10987201
1,3-difluoro-2-isothiocyanatobenzene
CID 4031601
3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 5372722
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile (CID 73448226) is 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile is N#Cc1ccc(C=Cc2cc(F)c(N=C=S)c(F)c2)cc1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile?
The InChIKey is YVCCLWYEQFVBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N2S/c17-14-7-13(8-15(18)16(14)20-10-21)6-3-11-1-4-12(9-19)5-2-11/h1-8H.
What are the key properties of 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile?
4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile has a molecular weight of 298.32 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile is sourced from PubChem (CID 73448226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).