1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C21H28FNS — CID 21304343

IUPAC1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCc1cc(C2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C21H28FNS/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)19-11-15(2)21(23-13-24)20(22)12-19/h11-12,14,16-18H,3-10H2,1-2H3
InChIKeyYMWYZVMAUNBWFX-UHFFFAOYSA-N
MW345.53 g/mol
LogP6.97
Rot. Bonds3

About 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene

1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 21304343) has the molecular formula C21H28FNS and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID21304343
Molecular FormulaC21H28FNS
Molecular Weight345.53 g/mol
Exact Mass345.19
IUPAC Name1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCc1cc(C2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C21H28FNS/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)19-11-15(2)21(23-13-24)20(22)12-19/h11-12,14,16-18H,3-10H2,1-2H3
InChIKeyYMWYZVMAUNBWFX-UHFFFAOYSA-N
XLogP6.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.97
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'}

Analyze 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene with MolForge

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Related Compounds

2-Isothiocyanato-1,3-bis(propan-2-yl)benzene
CID 141194
1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
CID 3533590
1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene
CID 3451472
2,4,6-Trimethylphenyl isothiocyanate
CID 138659
1-Isothiocyanato-4-(trans-4-propylcyclohexyl)benzene
CID 595323
4-Hexyl-4'-[2-(4-isothiocyanatophenyl)ethyl]-1,1'-biphenyl
CID 3907791
N,N'-bis(2,4,6-triisopropylphenyl)methanediimine
CID 22706934
1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene
CID 4072354
2-[Bis(4-fluorophenyl)methyl]-4,6-dimethylaniline
CID 139239336
2-Benzhydryl-6-fluoro-4-methylaniline
CID 155907051
2-Isothiocyanato-1,3,5-tri(propan-2-yl)benzene
CID 13308803
1,3,5-Tritert-butyl-2-isothiocyanatobenzene
CID 13308804

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 21304343) is 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene is Cc1cc(C2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is YMWYZVMAUNBWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNS/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)19-11-15(2)21(23-13-24)20(22)12-19/h11-12,14,16-18H,3-10H2,1-2H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 345.53 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-3-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 21304343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).