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

C23H32FNS — CID 21304340

IUPAC1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCc1cc(CCC2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C23H32FNS/c1-16-3-9-20(10-4-16)21-11-7-18(8-12-21)5-6-19-13-17(2)23(25-15-26)22(24)14-19/h13-14,16,18,20-21H,3-12H2,1-2H3
InChIKeyMQXNNLMHQAAXAR-UHFFFAOYSA-N
MW373.58 g/mol
LogP7.43
Rot. Bonds5

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

1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 21304340) has the molecular formula C23H32FNS and a molecular weight of 373.58 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID21304340
Molecular FormulaC23H32FNS
Molecular Weight373.58 g/mol
Exact Mass373.22
IUPAC Name1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCc1cc(CCC2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C23H32FNS/c1-16-3-9-20(10-4-16)21-11-7-18(8-12-21)5-6-19-13-17(2)23(25-15-26)22(24)14-19/h13-14,16,18,20-21H,3-12H2,1-2H3
InChIKeyMQXNNLMHQAAXAR-UHFFFAOYSA-N
XLogP7.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 57.43
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-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene (CID 21304340) is 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene is Cc1cc(CCC2CCC(C3CCC(C)CC3)CC2)cc(F)c1N=C=S.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is MQXNNLMHQAAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNS/c1-16-3-9-20(10-4-16)21-11-7-18(8-12-21)5-6-19-13-17(2)23(25-15-26)22(24)14-19/h13-14,16,18,20-21H,3-12H2,1-2H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene?
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 373.58 g/mol, XLogP of 7.43, 5 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-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 21304340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).