2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C20H26FNS — CID 142237279

IUPAC2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(c3ccc(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C20H26FNS/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-20(22-13-23)19(21)12-18/h10-12,14-17H,2-9H2,1H3
InChIKeyJTNFTEVHJVMKEJ-UHFFFAOYSA-N
MW331.50 g/mol
LogP6.66
Rot. Bonds3

About 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 142237279) has the molecular formula C20H26FNS and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID142237279
Molecular FormulaC20H26FNS
Molecular Weight331.50 g/mol
Exact Mass331.18
IUPAC Name2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(c3ccc(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C20H26FNS/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-20(22-13-23)19(21)12-18/h10-12,14-17H,2-9H2,1H3
InChIKeyJTNFTEVHJVMKEJ-UHFFFAOYSA-N
XLogP6.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.66
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'}

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Related Compounds

2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane
CID 23534256
2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine
CID 164525944
1-fluoro-2-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 23574055
cyclohexylcyclohexane;2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 91598886
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 23572261
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144841355
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 146262152

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 142237279) is 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is CC1CCC(C2CCC(c3ccc(N=C=S)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is JTNFTEVHJVMKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNS/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-20(22-13-23)19(21)12-18/h10-12,14-17H,2-9H2,1H3.
What are the key properties of 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 331.50 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 142237279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).