1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene

C22H21F4NS — CID 156643590

IUPAC1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3c(F)c(F)c(N=C=S)c(F)c3F)cc2)CC1
InChIInChI=1S/C22H21F4NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-18(23)20(25)22(27-12-28)21(26)19(17)24/h8-11,13-14H,2-7H2,1H3
InChIKeyBLQQGLJAEYVRLW-UHFFFAOYSA-N
MW407.48 g/mol
LogP7.72
Rot. Bonds5

About 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene

1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 156643590) has the molecular formula C22H21F4NS and a molecular weight of 407.48 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID156643590
Molecular FormulaC22H21F4NS
Molecular Weight407.48 g/mol
Exact Mass407.13
IUPAC Name1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3c(F)c(F)c(N=C=S)c(F)c3F)cc2)CC1
InChIInChI=1S/C22H21F4NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-18(23)20(25)22(27-12-28)21(26)19(17)24/h8-11,13-14H,2-7H2,1H3
InChIKeyBLQQGLJAEYVRLW-UHFFFAOYSA-N
XLogP7.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene
CID 165166518
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene (CID 156643590) is 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3c(F)c(F)c(N=C=S)c(F)c3F)cc2)CC1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is BLQQGLJAEYVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-18(23)20(25)22(27-12-28)21(26)19(17)24/h8-11,13-14H,2-7H2,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene?
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 407.48 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 156643590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).