2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide

C13H11F2N2O+ — CID 3658873

IUPAC2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESO=C(NCc1ccc[nH+]c1)c1c(F)cccc1F
InChIInChI=1S/C13H10F2N2O/c14-10-4-1-5-11(15)12(10)13(18)17-8-9-3-2-6-16-7-9/h1-7H,8H2,(H,17,18)/p+1
InChIKeyAPHRIPMVUHERDG-UHFFFAOYSA-O
MW249.24 g/mol
LogP1.71
Rot. Bonds3

About 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide

2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide (PubChem CID 3658873) has the molecular formula C13H11F2N2O+ and a molecular weight of 249.24 g/mol. Its IUPAC name is 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
PubChem CID3658873
Molecular FormulaC13H11F2N2O+
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESO=C(NCc1ccc[nH+]c1)c1c(F)cccc1F
InChIInChI=1S/C13H10F2N2O/c14-10-4-1-5-11(15)12(10)13(18)17-8-9-3-2-6-16-7-9/h1-7H,8H2,(H,17,18)/p+1
InChIKeyAPHRIPMVUHERDG-UHFFFAOYSA-O
XLogP1.71
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dichloro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787064
3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787057
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
N-[(4-aminophenyl)methyl]-2,6-difluorobenzamide
CID 60893159
2,6-difluoro-N-[(4-methylphenyl)methyl]benzamide
CID 8781288
2-ethoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4739481
3-methoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4196663
1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 3619062
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
2,6-difluoro-N-[[3-(methanesulfonamido)phenyl]methyl]benzamide
CID 32535953
N-[(3-bromophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917207

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The IUPAC name of 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide (CID 3658873) is 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide is O=C(NCc1ccc[nH+]c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The InChIKey is APHRIPMVUHERDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10F2N2O/c14-10-4-1-5-11(15)12(10)13(18)17-8-9-3-2-6-16-7-9/h1-7H,8H2,(H,17,18)/p+1.
What are the key properties of 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide?
2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide has a molecular weight of 249.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide is sourced from PubChem (CID 3658873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).