N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine

C10H13F4N2+ — CID 58320110

IUPACN-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine
SMILESC[n+]1c(F)c(F)c(NC(C)(C)C)c(F)c1F
InChIInChI=1S/C10H12F4N2/c1-10(2,3)15-7-5(11)8(13)16(4)9(14)6(7)12/h1-4H3/p+1
InChIKeyIGLJTBNFJQOUIH-UHFFFAOYSA-O
MW237.22 g/mol
LogP2.28
Rot. Bonds1

About N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine

N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine (PubChem CID 58320110) has the molecular formula C10H13F4N2+ and a molecular weight of 237.22 g/mol. Its IUPAC name is N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine
PubChem CID58320110
Molecular FormulaC10H13F4N2+
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC NameN-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine
SMILESC[n+]1c(F)c(F)c(NC(C)(C)C)c(F)c1F
InChIInChI=1S/C10H12F4N2/c1-10(2,3)15-7-5(11)8(13)16(4)9(14)6(7)12/h1-4H3/p+1
InChIKeyIGLJTBNFJQOUIH-UHFFFAOYSA-O
XLogP2.28
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine?
The IUPAC name of N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine (CID 58320110) is N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine.
What is the SMILES notation for N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine?
The canonical SMILES for N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine is C[n+]1c(F)c(F)c(NC(C)(C)C)c(F)c1F.
What is the InChIKey of N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine?
The InChIKey is IGLJTBNFJQOUIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12F4N2/c1-10(2,3)15-7-5(11)8(13)16(4)9(14)6(7)12/h1-4H3/p+1.
What are the key properties of N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine?
N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine has a molecular weight of 237.22 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3,5,6-tetrafluoro-1-methylpyridin-1-ium-4-amine is sourced from PubChem (CID 58320110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).