N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide

C15H13F3N2O3 — CID 75364314

IUPACN-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCC(O)c1ccccc1C(F)(F)F)c1cccc[n+]1[O-]
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)11-6-2-1-5-10(11)13(21)9-19-14(22)12-7-3-4-8-20(12)23/h1-8,13,21H,9H2,(H,19,22)
InChIKeyVRHDELKEGICOII-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.80
Rot. Bonds4

About N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 75364314) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID75364314
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC NameN-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCC(O)c1ccccc1C(F)(F)F)c1cccc[n+]1[O-]
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)11-6-2-1-5-10(11)13(21)9-19-14(22)12-7-3-4-8-20(12)23/h1-8,13,21H,9H2,(H,19,22)
InChIKeyVRHDELKEGICOII-UHFFFAOYSA-N
XLogP1.80
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 111115704
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 51094257
2,4-difluoro-N-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]benzamide
CID 94800676
3,5-dichloro-N-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]benzamide
CID 52769347
N-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-4-methoxybenzamide
CID 94816564
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene-2-carboxamide
CID 51094275
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 70731485
N-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97123742
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-4-methylpentanamide
CID 60591572
1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(2-methoxyethyl)urea
CID 95266924
(1R)-2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94190174
4-[4-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]benzamide
CID 56565950

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 75364314) is N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(NCC(O)c1ccccc1C(F)(F)F)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is VRHDELKEGICOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-15(17,18)11-6-2-1-5-10(11)13(21)9-19-14(22)12-7-3-4-8-20(12)23/h1-8,13,21H,9H2,(H,19,22).
What are the key properties of N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 326.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75364314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).