2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile

C15H11F3N2OS — CID 110897944

IUPAC2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCC(O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)12-3-1-11(2-4-12)13(21)9-22-14-7-10(8-19)5-6-20-14/h1-7,13,21H,9H2
InChIKeyXRMNVISXLSRBFZ-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.80
Rot. Bonds4

About 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile

2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile (PubChem CID 110897944) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile
PubChem CID110897944
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCC(O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)12-3-1-11(2-4-12)13(21)9-22-14-7-10(8-19)5-6-20-14/h1-7,13,21H,9H2
InChIKeyXRMNVISXLSRBFZ-UHFFFAOYSA-N
XLogP3.80
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile (CID 110897944) is 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile is N#Cc1ccnc(SCC(O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile?
The InChIKey is XRMNVISXLSRBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)12-3-1-11(2-4-12)13(21)9-22-14-7-10(8-19)5-6-20-14/h1-7,13,21H,9H2.
What are the key properties of 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile?
2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 110897944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).