2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine

C19H18F2N2S — CID 164525944

IUPAC2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine
SMILESCC1CCC(c2ccc(-c3nc(F)c(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C19H18F2N2S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)18-16(20)10-17(22-11-24)19(21)23-18/h6-10,12-13H,2-5H2,1H3
InChIKeyUBFDPQSPRMINLL-UHFFFAOYSA-N
MW344.43 g/mol
LogP6.05
Rot. Bonds3

About 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine

2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine (PubChem CID 164525944) has the molecular formula C19H18F2N2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine.

Molecular Properties

Compound Name2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine
PubChem CID164525944
Molecular FormulaC19H18F2N2S
Molecular Weight344.43 g/mol
Exact Mass344.12
IUPAC Name2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine
SMILESCC1CCC(c2ccc(-c3nc(F)c(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C19H18F2N2S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)18-16(20)10-17(22-11-24)19(21)23-18/h6-10,12-13H,2-5H2,1H3
InChIKeyUBFDPQSPRMINLL-UHFFFAOYSA-N
XLogP6.05
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 142237279
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 158317433
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
2,3-difluoro-1,4-bis(4-methylphenyl)benzene;2,3-difluoro-1-(3-fluoro-4-methylphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;2,3-difluoro-1-(3-fluoro-4-methylphenyl)-4-(4-methylphenyl)benzene;bis(2,3-difluoro-1-(3-fluoro-4-methylphenyl)-4-[4-(4-methylphenyl)phenyl]benzene);2,3-difluoro-1-[2-fluoro-4-(4-methylphenyl)phenyl]-4-methylbenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-methylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 158478579
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-methylbenzene;bis(1-methyl-4-(4-methylcyclohexyl)benzene);bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene);bis(1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);1-methyl-4-(4-methylphenyl)benzene;molecular hydrogen
CID 160558851
1-[4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylcycloheptane
CID 123946617
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine?
The IUPAC name of 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine (CID 164525944) is 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine.
What is the SMILES notation for 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine?
The canonical SMILES for 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine is CC1CCC(c2ccc(-c3nc(F)c(N=C=S)cc3F)cc2)CC1.
What is the InChIKey of 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine?
The InChIKey is UBFDPQSPRMINLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)18-16(20)10-17(22-11-24)19(21)23-18/h6-10,12-13H,2-5H2,1H3.
What are the key properties of 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine?
2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine has a molecular weight of 344.43 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 164525944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).