ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide

C16H15BrFNO3 — CID 12005536

IUPACethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide
SMILESCCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.[Br-]
InChIInChI=1S/C16H15FNO3.BrH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1
InChIKeyWKWUAQWRWYBWKE-UHFFFAOYSA-M
MW368.20 g/mol
LogP-0.82
Rot. Bonds5

About ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide

ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide (PubChem CID 12005536) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide
PubChem CID12005536
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Nameethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide
SMILESCCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.[Br-]
InChIInChI=1S/C16H15FNO3.BrH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1
InChIKeyWKWUAQWRWYBWKE-UHFFFAOYSA-M
XLogP-0.82
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 15291
CID 15291
CID 70984
CID 70984
CID 3892919
CID 3892919
CID 787382
CID 787382
CID 2346313
CID 2346313
CID 23724200
CID 23724200
CID 83769
CID 83769
CID 517813
CID 517813
CID 531655
CID 531655
CID 531656
CID 531656
CID 531657
CID 531657
CID 531658
CID 531658

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
The IUPAC name of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide (CID 12005536) is ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide.
What is the SMILES notation for ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
The canonical SMILES for ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide is CCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.[Br-].
What is the InChIKey of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
The InChIKey is WKWUAQWRWYBWKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15FNO3.BrH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide has a molecular weight of 368.20 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide is sourced from PubChem (CID 12005536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).