6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H19F5N2OS — CID 18838130

IUPAC6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCSc1nc(-c2ccc(OC(F)F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H19F5N2OS/c1-2-3-4-5-10-29-18-15(12-26)16(20(23,24)25)11-17(27-18)13-6-8-14(9-7-13)28-19(21)22/h6-9,11,19H,2-5,10H2,1H3
InChIKeyWKELFFBAAZGLHS-UHFFFAOYSA-N
MW430.44 g/mol
LogP6.91
Rot. Bonds9

About 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 18838130) has the molecular formula C20H19F5N2OS and a molecular weight of 430.44 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID18838130
Molecular FormulaC20H19F5N2OS
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCSc1nc(-c2ccc(OC(F)F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H19F5N2OS/c1-2-3-4-5-10-29-18-15(12-26)16(20(23,24)25)11-17(27-18)13-6-8-14(9-7-13)28-19(21)22/h6-9,11,19H,2-5,10H2,1H3
InChIKeyWKELFFBAAZGLHS-UHFFFAOYSA-N
XLogP6.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 18838130) is 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCCCSc1nc(-c2ccc(OC(F)F)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is WKELFFBAAZGLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2OS/c1-2-3-4-5-10-29-18-15(12-26)16(20(23,24)25)11-17(27-18)13-6-8-14(9-7-13)28-19(21)22/h6-9,11,19H,2-5,10H2,1H3.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 430.44 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18838130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).