2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene

C20H28FNS — CID 101210633

IUPAC2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(N=C=S)cc2F)CC1
InChIInChI=1S/C20H28FNS/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(22-15-23)14-20(18)21/h12-14,16-17H,2-11H2,1H3
InChIKeyBSVWXGDABWKRTK-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.88
Rot. Bonds8

About 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene

2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 101210633) has the molecular formula C20H28FNS and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID101210633
Molecular FormulaC20H28FNS
Molecular Weight333.52 g/mol
Exact Mass333.19
IUPAC Name2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(N=C=S)cc2F)CC1
InChIInChI=1S/C20H28FNS/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(22-15-23)14-20(18)21/h12-14,16-17H,2-11H2,1H3
InChIKeyBSVWXGDABWKRTK-UHFFFAOYSA-N
XLogP6.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-butylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610847
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
CID 173399906
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene
CID 88597674
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene (CID 101210633) is 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(CCc2ccc(N=C=S)cc2F)CC1.
What is the InChIKey of 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is BSVWXGDABWKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNS/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(22-15-23)14-20(18)21/h12-14,16-17H,2-11H2,1H3.
What are the key properties of 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene?
2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 333.52 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 101210633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).