3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride

C13H12ClFN2O — CID 20787057

IUPAC3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
SMILESO=C(NCc1ccc[nH+]c1)c1cccc(F)c1.[Cl-]
InChIInChI=1S/C13H11FN2O.ClH/c14-12-5-1-4-11(7-12)13(17)16-9-10-3-2-6-15-8-10;/h1-8H,9H2,(H,16,17);1H
InChIKeyZQHCVNYGDHXMMC-UHFFFAOYSA-N
MW266.70 g/mol
LogP-1.43
Rot. Bonds3

About 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride

3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride (PubChem CID 20787057) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride.

Molecular Properties

Compound Name3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
PubChem CID20787057
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
SMILESO=C(NCc1ccc[nH+]c1)c1cccc(F)c1.[Cl-]
InChIInChI=1S/C13H11FN2O.ClH/c14-12-5-1-4-11(7-12)13(17)16-9-10-3-2-6-15-8-10;/h1-8H,9H2,(H,16,17);1H
InChIKeyZQHCVNYGDHXMMC-UHFFFAOYSA-N
XLogP-1.43
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 3619062
2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 3658873
3-methoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4196663
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
2,6-dichloro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787064
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 134039269
2-N,4-N-bis[(3-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 10293185
3-fluoro-N-[(4-pyrrol-1-ylphenyl)methyl]benzamide
CID 4919610
3-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55381483
3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzamide
CID 123879577
N-[(3-fluorophenyl)methyl]-4-sulfanylbenzamide
CID 107022080

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
The IUPAC name of 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride (CID 20787057) is 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride.
What is the SMILES notation for 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
The canonical SMILES for 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride is O=C(NCc1ccc[nH+]c1)c1cccc(F)c1.[Cl-].
What is the InChIKey of 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
The InChIKey is ZQHCVNYGDHXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O.ClH/c14-12-5-1-4-11(7-12)13(17)16-9-10-3-2-6-15-8-10;/h1-8H,9H2,(H,16,17);1H.
What are the key properties of 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride has a molecular weight of 266.70 g/mol, XLogP of -1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride is sourced from PubChem (CID 20787057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).