5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene

C22H17F4NS — CID 165392344

IUPAC5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
SMILESCC1CCC(C#Cc2c(F)cc(-c3cc(F)c(N=C=S)c(F)c3)cc2F)CC1
InChIInChI=1S/C22H17F4NS/c1-13-2-4-14(5-3-13)6-7-17-18(23)8-15(9-19(17)24)16-10-20(25)22(27-12-28)21(26)11-16/h8-11,13-14H,2-5H2,1H3
InChIKeyKRSBMFZIMSAIMN-UHFFFAOYSA-N
MW403.44 g/mol
LogP6.82
Rot. Bonds2

About 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene

5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene (PubChem CID 165392344) has the molecular formula C22H17F4NS and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
PubChem CID165392344
Molecular FormulaC22H17F4NS
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
SMILESCC1CCC(C#Cc2c(F)cc(-c3cc(F)c(N=C=S)c(F)c3)cc2F)CC1
InChIInChI=1S/C22H17F4NS/c1-13-2-4-14(5-3-13)6-7-17-18(23)8-15(9-19(17)24)16-10-20(25)22(27-12-28)21(26)11-16/h8-11,13-14H,2-5H2,1H3
InChIKeyKRSBMFZIMSAIMN-UHFFFAOYSA-N
XLogP6.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 56.82
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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Related Compounds

2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
CID 163272941
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 171752412
2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272927
2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 21359837
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]-1-propylbenzene
CID 19984826
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
CID 70207709
3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol
CID 167217994
4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
CID 163447094
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
CID 171752246

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene?
The IUPAC name of 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene (CID 165392344) is 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene is CC1CCC(C#Cc2c(F)cc(-c3cc(F)c(N=C=S)c(F)c3)cc2F)CC1.
What is the InChIKey of 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene?
The InChIKey is KRSBMFZIMSAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NS/c1-13-2-4-14(5-3-13)6-7-17-18(23)8-15(9-19(17)24)16-10-20(25)22(27-12-28)21(26)11-16/h8-11,13-14H,2-5H2,1H3.
What are the key properties of 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene?
5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene has a molecular weight of 403.44 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 165392344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).