1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride

C12H13ClFN2+ — CID 158844166

IUPAC1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
SMILESCl.Nc1cc[n+](Cc2ccccc2)c(F)c1
InChIInChI=1S/C12H11FN2.ClH/c13-12-8-11(14)6-7-15(12)9-10-4-2-1-3-5-10;/h1-8,14H,9H2;1H/p+1
InChIKeyWTTRBIGQWPGZQK-UHFFFAOYSA-O
MW239.70 g/mol
LogP2.17
Rot. Bonds2

About 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride

1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride (PubChem CID 158844166) has the molecular formula C12H13ClFN2+ and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
PubChem CID158844166
Molecular FormulaC12H13ClFN2+
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
SMILESCl.Nc1cc[n+](Cc2ccccc2)c(F)c1
InChIInChI=1S/C12H11FN2.ClH/c13-12-8-11(14)6-7-15(12)9-10-4-2-1-3-5-10;/h1-8,14H,9H2;1H/p+1
InChIKeyWTTRBIGQWPGZQK-UHFFFAOYSA-O
XLogP2.17
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
CID 162218182
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzyl-2-fluoropyrazin-1-ium
CID 139735554
1-benzyl-2-fluoropyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732504
1-benzylquinolin-1-ium-4-amine
CID 100926181
1-benzyl-2,4-dichloropyridin-1-ium
CID 139731587
1-benzylpyridazin-1-ium-4-amine
CID 21449799
1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102266742
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
(1-benzylpyridin-1-ium-2-yl)methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732615
1-benzyl-2-(bromomethyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139730825

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride?
The IUPAC name of 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride (CID 158844166) is 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride.
What is the SMILES notation for 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride?
The canonical SMILES for 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride is Cl.Nc1cc[n+](Cc2ccccc2)c(F)c1.
What is the InChIKey of 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride?
The InChIKey is WTTRBIGQWPGZQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11FN2.ClH/c13-12-8-11(14)6-7-15(12)9-10-4-2-1-3-5-10;/h1-8,14H,9H2;1H/p+1.
What are the key properties of 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride?
1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride is sourced from PubChem (CID 158844166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).