3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol

C16H17F3NO2+ — CID 23835436

IUPAC3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
SMILESOCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C16H17F3NO2/c17-16(18,19)22-15-5-1-3-14(11-15)12-20-8-6-13(7-9-20)4-2-10-21/h1,3,5-9,11,21H,2,4,10,12H2/q+1
InChIKeyJIIWPGGSXLEYPR-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.85
Rot. Bonds6

About 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol

3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol (PubChem CID 23835436) has the molecular formula C16H17F3NO2+ and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
PubChem CID23835436
Molecular FormulaC16H17F3NO2+
Molecular Weight312.31 g/mol
Exact Mass312.12
IUPAC Name3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
SMILESOCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C16H17F3NO2/c17-16(18,19)22-15-5-1-3-14(11-15)12-20-8-6-13(7-9-20)4-2-10-21/h1,3,5-9,11,21H,2,4,10,12H2/q+1
InChIKeyJIIWPGGSXLEYPR-UHFFFAOYSA-N
XLogP2.85
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
The IUPAC name of 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol (CID 23835436) is 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol is OCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
The InChIKey is JIIWPGGSXLEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3NO2/c17-16(18,19)22-15-5-1-3-14(11-15)12-20-8-6-13(7-9-20)4-2-10-21/h1,3,5-9,11,21H,2,4,10,12H2/q+1.
What are the key properties of 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol has a molecular weight of 312.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol is sourced from PubChem (CID 23835436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).