1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide

C16H16F3N2O3+ — CID 53382129

IUPAC1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](COCCOc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-4-1-5-14(9-13)24-8-7-23-11-21-6-2-3-12(10-21)15(20)22/h1-6,9-10H,7-8,11H2,(H-,20,22)/p+1
InChIKeyMEQRXWPPNFXKEN-UHFFFAOYSA-O
MW341.31 g/mol
LogP2.14
Rot. Bonds7

About 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide

1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide (PubChem CID 53382129) has the molecular formula C16H16F3N2O3+ and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide
PubChem CID53382129
Molecular FormulaC16H16F3N2O3+
Molecular Weight341.31 g/mol
Exact Mass341.11
IUPAC Name1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](COCCOc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-4-1-5-14(9-13)24-8-7-23-11-21-6-2-3-12(10-21)15(20)22/h1-6,9-10H,7-8,11H2,(H-,20,22)/p+1
InChIKeyMEQRXWPPNFXKEN-UHFFFAOYSA-O
XLogP2.14
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 18084407
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
2,2-difluoro-2-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]acetamide
CID 155796910
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide (CID 53382129) is 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](COCCOc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is MEQRXWPPNFXKEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)13-4-1-5-14(9-13)24-8-7-23-11-21-6-2-3-12(10-21)15(20)22/h1-6,9-10H,7-8,11H2,(H-,20,22)/p+1.
What are the key properties of 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide?
1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 341.31 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 53382129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).