N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide

C14H13FN2O2 — CID 78781868

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H13FN2O2/c1-16(10-11-3-2-4-13(15)9-11)14(18)12-5-7-17(19)8-6-12/h2-9H,10H2,1H3
InChIKeyFSTVPBLLFLIISQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.73
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide

N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 78781868) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID78781868
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H13FN2O2/c1-16(10-11-3-2-4-13(15)9-11)14(18)12-5-7-17(19)8-6-12/h2-9H,10H2,1H3
InChIKeyFSTVPBLLFLIISQ-UHFFFAOYSA-N
XLogP1.73
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
N-[(3-fluorophenyl)methyl]-3,5-dihydroxy-N-methylbenzamide
CID 103891567
3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 78781530
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 26292158
3-bromo-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzamide
CID 104851856
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 28801952
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzamide
CID 43248673
4-fluoro-N-[(3-fluorophenyl)methyl]-N,2-dimethylbenzamide
CID 115745141
N-[(3-fluorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 61376480
5-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60674642
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 18113904

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide (CID 78781868) is N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide is CN(Cc1cccc(F)c1)C(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is FSTVPBLLFLIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-16(10-11-3-2-4-13(15)9-11)14(18)12-5-7-17(19)8-6-12/h2-9H,10H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide?
N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 260.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 78781868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).