4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride

C21H18ClF4NO — CID 23345793

IUPAC4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride
SMILESCC[n+]1cc(-c2ccc(OC)cc2)c(Cl)c(-c2cccc(C(F)(F)F)c2)c1.[F-]
InChIInChI=1S/C21H18ClF3NO.FH/c1-3-26-12-18(14-7-9-17(27-2)10-8-14)20(22)19(13-26)15-5-4-6-16(11-15)21(23,24)25;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyZTDPPRPHPDDEJT-UHFFFAOYSA-M
MW411.83 g/mol
LogP3.01
Rot. Bonds4

About 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride

4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride (PubChem CID 23345793) has the molecular formula C21H18ClF4NO and a molecular weight of 411.83 g/mol. Its IUPAC name is 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride.

Molecular Properties

Compound Name4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride
PubChem CID23345793
Molecular FormulaC21H18ClF4NO
Molecular Weight411.83 g/mol
Exact Mass411.10
IUPAC Name4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride
SMILESCC[n+]1cc(-c2ccc(OC)cc2)c(Cl)c(-c2cccc(C(F)(F)F)c2)c1.[F-]
InChIInChI=1S/C21H18ClF3NO.FH/c1-3-26-12-18(14-7-9-17(27-2)10-8-14)20(22)19(13-26)15-5-4-6-16(11-15)21(23,24)25;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyZTDPPRPHPDDEJT-UHFFFAOYSA-M
XLogP3.01
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride?
The IUPAC name of 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride (CID 23345793) is 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride.
What is the SMILES notation for 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride?
The canonical SMILES for 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride is CC[n+]1cc(-c2ccc(OC)cc2)c(Cl)c(-c2cccc(C(F)(F)F)c2)c1.[F-].
What is the InChIKey of 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride?
The InChIKey is ZTDPPRPHPDDEJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18ClF3NO.FH/c1-3-26-12-18(14-7-9-17(27-2)10-8-14)20(22)19(13-26)15-5-4-6-16(11-15)21(23,24)25;/h4-13H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride?
4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride has a molecular weight of 411.83 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium fluoride is sourced from PubChem (CID 23345793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).