6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine

C12H13F2N3 — CID 164513486

IUPAC6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C#CCN2CC(F)(F)C2)c1
InChIInChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
InChIKeyOJUWVNWEQOIPOJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.27
Rot. Bonds1

About 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine

6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine (PubChem CID 164513486) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine
PubChem CID164513486
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C#CCN2CC(F)(F)C2)c1
InChIInChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
InChIKeyOJUWVNWEQOIPOJ-UHFFFAOYSA-N
XLogP1.27
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine (CID 164513486) is 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1.
What is the InChIKey of 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine?
The InChIKey is OJUWVNWEQOIPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16).
What are the key properties of 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine?
6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine has a molecular weight of 237.25 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 164513486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).