2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene

C23H25F2NS — CID 163272948

IUPAC2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESCCCCC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C23H25F2NS/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)23-21(24)13-20(26-15-27)14-22(23)25/h9-14,16-17H,2-8H2,1H3
InChIKeyQRWMKDSYCZUWBH-UHFFFAOYSA-N
MW385.52 g/mol
LogP7.83
Rot. Bonds6

About 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene

2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene (PubChem CID 163272948) has the molecular formula C23H25F2NS and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
PubChem CID163272948
Molecular FormulaC23H25F2NS
Molecular Weight385.52 g/mol
Exact Mass385.17
IUPAC Name2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESCCCCC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C23H25F2NS/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)23-21(24)13-20(26-15-27)14-22(23)25/h9-14,16-17H,2-8H2,1H3
InChIKeyQRWMKDSYCZUWBH-UHFFFAOYSA-N
XLogP7.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 57.83
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

1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272857
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
CID 156643590
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The IUPAC name of 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene (CID 163272948) is 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene is CCCCC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The InChIKey is QRWMKDSYCZUWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NS/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)23-21(24)13-20(26-15-27)14-22(23)25/h9-14,16-17H,2-8H2,1H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene has a molecular weight of 385.52 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene is sourced from PubChem (CID 163272948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).