2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile

C12H5ClF3N3S — CID 83077019

IUPAC2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(Sc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C12H5ClF3N3S/c13-9-3-7(5-17)4-11(19-9)20-10-2-1-8(6-18-10)12(14,15)16/h1-4,6H
InChIKeyVBUXADSDWQSOEU-UHFFFAOYSA-N
MW315.71 g/mol
LogP4.17
Rot. Bonds2

About 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile

2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile (PubChem CID 83077019) has the molecular formula C12H5ClF3N3S and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
PubChem CID83077019
Molecular FormulaC12H5ClF3N3S
Molecular Weight315.71 g/mol
Exact Mass314.98
IUPAC Name2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(Sc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C12H5ClF3N3S/c13-9-3-7(5-17)4-11(19-9)20-10-2-1-8(6-18-10)12(14,15)16/h1-4,6H
InChIKeyVBUXADSDWQSOEU-UHFFFAOYSA-N
XLogP4.17
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile (CID 83077019) is 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile is N#Cc1cc(Cl)nc(Sc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile?
The InChIKey is VBUXADSDWQSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3S/c13-9-3-7(5-17)4-11(19-9)20-10-2-1-8(6-18-10)12(14,15)16/h1-4,6H.
What are the key properties of 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile?
2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile has a molecular weight of 315.71 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 83077019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).