4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium

C19H14ClF3N+ — CID 23345832

IUPAC4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESC[n+]1cc(-c2ccccc2)c(Cl)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H14ClF3N/c1-24-11-16(13-6-3-2-4-7-13)18(20)17(12-24)14-8-5-9-15(10-14)19(21,22)23/h2-12H,1H3/q+1
InChIKeyTVHKEWKOCHPBKC-UHFFFAOYSA-N
MW348.78 g/mol
LogP5.52
Rot. Bonds2

About 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium

4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium (PubChem CID 23345832) has the molecular formula C19H14ClF3N+ and a molecular weight of 348.78 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
PubChem CID23345832
Molecular FormulaC19H14ClF3N+
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESC[n+]1cc(-c2ccccc2)c(Cl)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H14ClF3N/c1-24-11-16(13-6-3-2-4-7-13)18(20)17(12-24)14-8-5-9-15(10-14)19(21,22)23/h2-12H,1H3/q+1
InChIKeyTVHKEWKOCHPBKC-UHFFFAOYSA-N
XLogP5.52
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.78
LogP ≤ 55.52
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-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
The IUPAC name of 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium (CID 23345832) is 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium is C[n+]1cc(-c2ccccc2)c(Cl)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
The InChIKey is TVHKEWKOCHPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N/c1-24-11-16(13-6-3-2-4-7-13)18(20)17(12-24)14-8-5-9-15(10-14)19(21,22)23/h2-12H,1H3/q+1.
What are the key properties of 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium has a molecular weight of 348.78 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 23345832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).