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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Related Compounds

5-(1-butan-2-ylpyrazol-3-yl)-3-(difluoromethoxy)pyridin-2-amine
CID 123584834
(1S,5R)-6-[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]bicyclo[3.1.0]hexan-3-one
CID 118161644
5-[5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 140678110
5-(2-cyclobutyl-1H-imidazol-5-yl)-3-(difluoromethoxy)pyridin-2-amine
CID 142298661
3-(difluoromethoxy)-5-(1-propan-2-ylpyrazol-3-yl)pyridin-2-amine;ethane;(5S)-3-fluorobicyclo[3.1.0]hexane
CID 144866404
3-(difluoromethoxy)-5-[1-propan-2-yl-5-[(2S,5R)-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]pyridin-2-amine
CID 154971443
3-(difluoromethoxy)-5-[5-[3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 123665383
[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol
CID 134505303
3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine
CID 134281015
6-[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol
CID 123237556
3-(difluoromethoxy)-5-[5-[(3R,5S,6S)-3-methyl-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 154971525
3-(difluoromethoxy)-5-[5-[(2S,4R)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)cyclopentyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 118189358

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).