N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide

C15H14F2N2O3 — CID 60513620

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(NC(=O)c1cccc[n+]1[O-])c1cccc(OC(F)F)c1
InChIInChI=1S/C15H14F2N2O3/c1-10(11-5-4-6-12(9-11)22-15(16)17)18-14(20)13-7-2-3-8-19(13)21/h2-10,15H,1H3,(H,18,20)
InChIKeyHHFBDGUVDMSKTE-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.41
Rot. Bonds5

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60513620) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60513620
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(NC(=O)c1cccc[n+]1[O-])c1cccc(OC(F)F)c1
InChIInChI=1S/C15H14F2N2O3/c1-10(11-5-4-6-12(9-11)22-15(16)17)18-14(20)13-7-2-3-8-19(13)21/h2-10,15H,1H3,(H,18,20)
InChIKeyHHFBDGUVDMSKTE-UHFFFAOYSA-N
XLogP2.41
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255
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CID 42961731
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylfuran-3-carboxamide
CID 42961734
4-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563120
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
CID 94117441
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
CID 112727974
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(3-fluorophenyl)acetamide
CID 42961600
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 63048536
3-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-fluorobenzamide
CID 55710254
5-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylpentanamide
CID 82013441
N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60511438
3-(difluoromethoxy)-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 51213455

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60513620) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide is CC(NC(=O)c1cccc[n+]1[O-])c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is HHFBDGUVDMSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c1-10(11-5-4-6-12(9-11)22-15(16)17)18-14(20)13-7-2-3-8-19(13)21/h2-10,15H,1H3,(H,18,20).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 308.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60513620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).