6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine

C13H14ClF2N4+ — CID 153404258

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine
SMILESN[n+]1c(Cc2ccc(Cl)nc2)cccc1NCC(F)F
InChIInChI=1S/C13H13ClF2N4/c14-11-5-4-9(7-18-11)6-10-2-1-3-13(20(10)17)19-8-12(15)16/h1-5,7,12H,6,8,17H2/p+1
InChIKeyNUWBSICCSRJZLH-UHFFFAOYSA-O
MW299.73 g/mol
LogP2.00
Rot. Bonds5

About 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine

6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine (PubChem CID 153404258) has the molecular formula C13H14ClF2N4+ and a molecular weight of 299.73 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine
PubChem CID153404258
Molecular FormulaC13H14ClF2N4+
Molecular Weight299.73 g/mol
Exact Mass299.09
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine
SMILESN[n+]1c(Cc2ccc(Cl)nc2)cccc1NCC(F)F
InChIInChI=1S/C13H13ClF2N4/c14-11-5-4-9(7-18-11)6-10-2-1-3-13(20(10)17)19-8-12(15)16/h1-5,7,12H,6,8,17H2/p+1
InChIKeyNUWBSICCSRJZLH-UHFFFAOYSA-O
XLogP2.00
TPSA54.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(6-chloro-3-pyridinyl)methylamino]-1-(2,6-difluorophenyl)ethanol
CID 110898133
1-(6-chloro-3-pyridinyl)-N-[(2,6-difluorophenyl)methyl]methanamine
CID 83338791
2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine
CID 160879495
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
3-(6-chloro-3-pyridinyl)propan-1-amine
CID 55266359
2,5-dichloro-N-(2,2-difluoroethyl)pyridin-4-amine
CID 151679183
1,6-bis(6-chloro-3-pyridinyl)hexane-2,5-diamine
CID 18365459
2-chloro-5-(iodomethyl)pyridine
CID 11149463
1-N-[(6-chloro-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 115683677
N-[(6-chloro-3-pyridinyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 86918988
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
CID 146369609

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine (CID 153404258) is 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine is N[n+]1c(Cc2ccc(Cl)nc2)cccc1NCC(F)F.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine?
The InChIKey is NUWBSICCSRJZLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13ClF2N4/c14-11-5-4-9(7-18-11)6-10-2-1-3-13(20(10)17)19-8-12(15)16/h1-5,7,12H,6,8,17H2/p+1.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine?
6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine has a molecular weight of 299.73 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine is sourced from PubChem (CID 153404258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).