4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile

C16H14F2N2S — CID 163447094

IUPAC4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(/C=C/c2cc(F)c(N=C=S)c(F)c2)CC1
InChIInChI=1S/C16H14F2N2S/c17-14-7-13(8-15(18)16(14)20-10-21)6-3-11-1-4-12(9-19)5-2-11/h3,6-8,11-12H,1-2,4-5H2/b6-3+
InChIKeyBDKZIMPJBZTJHL-ZZXKWVIFSA-N
MW304.37 g/mol
LogP5.04
Rot. Bonds3

About 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile

4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile (PubChem CID 163447094) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
PubChem CID163447094
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(/C=C/c2cc(F)c(N=C=S)c(F)c2)CC1
InChIInChI=1S/C16H14F2N2S/c17-14-7-13(8-15(18)16(14)20-10-21)6-3-11-1-4-12(9-19)5-2-11/h3,6-8,11-12H,1-2,4-5H2/b6-3+
InChIKeyBDKZIMPJBZTJHL-ZZXKWVIFSA-N
XLogP5.04
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile
CID 73448226
2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272927
2-fluoro-5-[(E)-2-piperidin-4-ylethenyl]benzonitrile
CID 86730532
2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142649740
4-(2-methoxyethenyl)cyclohexane-1-carbonitrile
CID 70406257
1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene
CID 155300761
1,3-difluoro-2-isothiocyanatobenzene
CID 4031601
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
CID 20717214
CID 87631998
CID 87631998
6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279858
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279769

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile (CID 163447094) is 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile is N#CC1CCC(/C=C/c2cc(F)c(N=C=S)c(F)c2)CC1.
What is the InChIKey of 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile?
The InChIKey is BDKZIMPJBZTJHL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-14-7-13(8-15(18)16(14)20-10-21)6-3-11-1-4-12(9-19)5-2-11/h3,6-8,11-12H,1-2,4-5H2/b6-3+.
What are the key properties of 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile?
4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile has a molecular weight of 304.37 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 163447094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).