3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine

C12H14F2N3O+ — CID 123982246

IUPAC3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine
SMILESCC(C)[N+]1=C(c2cnc(N)c(OC(F)F)c2)C=C1
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-4-3-9(17)8-5-10(18-12(13)14)11(15)16-6-8/h3-7,12,15H,1-2H3/p+1
InChIKeyVHFFLFGMCPVFLU-UHFFFAOYSA-O
MW254.26 g/mol
LogP2.00
Rot. Bonds4

About 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine

3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine (PubChem CID 123982246) has the molecular formula C12H14F2N3O+ and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine
PubChem CID123982246
Molecular FormulaC12H14F2N3O+
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine
SMILESCC(C)[N+]1=C(c2cnc(N)c(OC(F)F)c2)C=C1
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-4-3-9(17)8-5-10(18-12(13)14)11(15)16-6-8/h3-7,12,15H,1-2H3/p+1
InChIKeyVHFFLFGMCPVFLU-UHFFFAOYSA-O
XLogP2.00
TPSA51.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine (CID 123982246) is 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine is CC(C)[N+]1=C(c2cnc(N)c(OC(F)F)c2)C=C1.
What is the InChIKey of 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine?
The InChIKey is VHFFLFGMCPVFLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13F2N3O/c1-7(2)17-4-3-9(17)8-5-10(18-12(13)14)11(15)16-6-8/h3-7,12,15H,1-2H3/p+1.
What are the key properties of 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine?
3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine has a molecular weight of 254.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-(1-propan-2-ylazet-1-ium-2-yl)pyridin-2-amine is sourced from PubChem (CID 123982246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).