3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine

C15H14ClF3N2S — CID 123837092

IUPAC3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine
SMILESCC(C)Sc1ncccc1Cc1c(Cl)cncc1C(F)(F)F
InChIInChI=1S/C15H14ClF3N2S/c1-9(2)22-14-10(4-3-5-21-14)6-11-12(15(17,18)19)7-20-8-13(11)16/h3-5,7-9H,6H2,1-2H3
InChIKeyALYIJRWLOGNJEO-UHFFFAOYSA-N
MW346.81 g/mol
LogP5.24
Rot. Bonds4

About 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine

3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine (PubChem CID 123837092) has the molecular formula C15H14ClF3N2S and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine
PubChem CID123837092
Molecular FormulaC15H14ClF3N2S
Molecular Weight346.81 g/mol
Exact Mass346.05
IUPAC Name3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine
SMILESCC(C)Sc1ncccc1Cc1c(Cl)cncc1C(F)(F)F
InChIInChI=1S/C15H14ClF3N2S/c1-9(2)22-14-10(4-3-5-21-14)6-11-12(15(17,18)19)7-20-8-13(11)16/h3-5,7-9H,6H2,1-2H3
InChIKeyALYIJRWLOGNJEO-UHFFFAOYSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.81
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine (CID 123837092) is 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine is CC(C)Sc1ncccc1Cc1c(Cl)cncc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is ALYIJRWLOGNJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2S/c1-9(2)22-14-10(4-3-5-21-14)6-11-12(15(17,18)19)7-20-8-13(11)16/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine?
3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 346.81 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-propan-2-ylsulfanyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 123837092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).