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

C22H30FNS — CID 21304344

IUPAC1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene
SMILESCc1cc(CC2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C22H30FNS/c1-15-3-7-19(8-4-15)20-9-5-17(6-10-20)12-18-11-16(2)22(24-14-25)21(23)13-18/h11,13,15,17,19-20H,3-10,12H2,1-2H3
InChIKeyAORNXLXGARHMER-UHFFFAOYSA-N
MW359.55 g/mol
LogP7.04
Rot. Bonds4

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

1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene (PubChem CID 21304344) has the molecular formula C22H30FNS and a molecular weight of 359.55 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene
PubChem CID21304344
Molecular FormulaC22H30FNS
Molecular Weight359.55 g/mol
Exact Mass359.21
IUPAC Name1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene
SMILESCc1cc(CC2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C22H30FNS/c1-15-3-7-19(8-4-15)20-9-5-17(6-10-20)12-18-11-16(2)22(24-14-25)21(23)13-18/h11,13,15,17,19-20H,3-10,12H2,1-2H3
InChIKeyAORNXLXGARHMER-UHFFFAOYSA-N
XLogP7.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 57.04
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene (CID 21304344) is 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene is Cc1cc(CC2CCC(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]methyl]benzene?
The InChIKey is AORNXLXGARHMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNS/c1-15-3-7-19(8-4-15)20-9-5-17(6-10-20)12-18-11-16(2)22(24-14-25)21(23)13-18/h11,13,15,17,19-20H,3-10,12H2,1-2H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene?
1-fluoro-2-isothiocyanato-3-methyl-5-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene has a molecular weight of 359.55 g/mol, XLogP of 7.04, 4 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]methyl]benzene is sourced from PubChem (CID 21304344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).