4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium

C13H13F3N+ — CID 71376887

IUPAC4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium
SMILESFC(F)(F)C[N+]1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C13H13F3N/c14-13(15,16)10-17-8-6-12(7-9-17)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2/q+1
InChIKeyFDLMZQSHASVLRT-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.12
Rot. Bonds2

About 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium

4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium (PubChem CID 71376887) has the molecular formula C13H13F3N+ and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium
PubChem CID71376887
Molecular FormulaC13H13F3N+
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium
SMILESFC(F)(F)C[N+]1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C13H13F3N/c14-13(15,16)10-17-8-6-12(7-9-17)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2/q+1
InChIKeyFDLMZQSHASVLRT-UHFFFAOYSA-N
XLogP3.12
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium?
The IUPAC name of 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium (CID 71376887) is 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium?
The canonical SMILES for 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium is FC(F)(F)C[N+]1=CC=C(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium?
The InChIKey is FDLMZQSHASVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N/c14-13(15,16)10-17-8-6-12(7-9-17)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2/q+1.
What are the key properties of 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium?
4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium has a molecular weight of 240.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 71376887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).