N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide

C16H17F3N3O2+ — CID 150791979

IUPACN-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide
SMILESCC(=O)Nc1ccc[n+](C(C)c2ccc(OCC(F)(F)F)nc2)c1
InChIInChI=1S/C16H16F3N3O2/c1-11(22-7-3-4-14(9-22)21-12(2)23)13-5-6-15(20-8-13)24-10-16(17,18)19/h3-9,11H,10H2,1-2H3/p+1
InChIKeyKEAULFQMPWWOLB-UHFFFAOYSA-O
MW340.33 g/mol
LogP2.88
Rot. Bonds5

About N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide

N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide (PubChem CID 150791979) has the molecular formula C16H17F3N3O2+ and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide
PubChem CID150791979
Molecular FormulaC16H17F3N3O2+
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC NameN-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide
SMILESCC(=O)Nc1ccc[n+](C(C)c2ccc(OCC(F)(F)F)nc2)c1
InChIInChI=1S/C16H16F3N3O2/c1-11(22-7-3-4-14(9-22)21-12(2)23)13-5-6-15(20-8-13)24-10-16(17,18)19/h3-9,11H,10H2,1-2H3/p+1
InChIKeyKEAULFQMPWWOLB-UHFFFAOYSA-O
XLogP2.88
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide?
The IUPAC name of N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide (CID 150791979) is N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide is CC(=O)Nc1ccc[n+](C(C)c2ccc(OCC(F)(F)F)nc2)c1.
What is the InChIKey of N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide?
The InChIKey is KEAULFQMPWWOLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16F3N3O2/c1-11(22-7-3-4-14(9-22)21-12(2)23)13-5-6-15(20-8-13)24-10-16(17,18)19/h3-9,11H,10H2,1-2H3/p+1.
What are the key properties of N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide?
N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide has a molecular weight of 340.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridin-1-ium-3-yl]acetamide is sourced from PubChem (CID 150791979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).