2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene

C21H19F2NS — CID 163272857

IUPAC2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESC=CC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C21H19F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)21-19(22)11-18(24-13-25)12-20(21)23/h2,7-12,14-15H,1,3-6H2
InChIKeyXLCDJRLDXXWOMQ-UHFFFAOYSA-N
MW355.45 g/mol
LogP6.83
Rot. Bonds4

About 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene

2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene (PubChem CID 163272857) has the molecular formula C21H19F2NS and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene.

Molecular Properties

Compound Name2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
PubChem CID163272857
Molecular FormulaC21H19F2NS
Molecular Weight355.45 g/mol
Exact Mass355.12
IUPAC Name2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESC=CC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C21H19F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)21-19(22)11-18(24-13-25)12-20(21)23/h2,7-12,14-15H,1,3-6H2
InChIKeyXLCDJRLDXXWOMQ-UHFFFAOYSA-N
XLogP6.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
2-(3,4-difluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 15376160
2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272927
1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
CID 163272912
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-1,3-difluoro-2-methylbenzene
CID 134236125
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
1-(4-ethenylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
CID 59929165
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
1-ethenyl-4-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluorobenzene
CID 91062077
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;methane;molecular hydrogen
CID 161187621

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The IUPAC name of 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene (CID 163272857) is 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene.
What is the SMILES notation for 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The canonical SMILES for 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene is C=CC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1.
What is the InChIKey of 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The InChIKey is XLCDJRLDXXWOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)21-19(22)11-18(24-13-25)12-20(21)23/h2,7-12,14-15H,1,3-6H2.
What are the key properties of 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene has a molecular weight of 355.45 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene is sourced from PubChem (CID 163272857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).