6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine

C15H11F2N5 — CID 66597972

IUPAC6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine
SMILESNc1cccc(C#CCCn2nc3cc(F)cc(F)c3n2)n1
InChIInChI=1S/C15H11F2N5/c16-10-8-12(17)15-13(9-10)20-22(21-15)7-2-1-4-11-5-3-6-14(18)19-11/h3,5-6,8-9H,2,7H2,(H2,18,19)
InChIKeyIDCIHLYQCJTEHL-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.13
Rot. Bonds2

About 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine

6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine (PubChem CID 66597972) has the molecular formula C15H11F2N5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine
PubChem CID66597972
Molecular FormulaC15H11F2N5
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine
SMILESNc1cccc(C#CCCn2nc3cc(F)cc(F)c3n2)n1
InChIInChI=1S/C15H11F2N5/c16-10-8-12(17)15-13(9-10)20-22(21-15)7-2-1-4-11-5-3-6-14(18)19-11/h3,5-6,8-9H,2,7H2,(H2,18,19)
InChIKeyIDCIHLYQCJTEHL-UHFFFAOYSA-N
XLogP2.13
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine?
The IUPAC name of 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine (CID 66597972) is 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine.
What is the SMILES notation for 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine?
The canonical SMILES for 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine is Nc1cccc(C#CCCn2nc3cc(F)cc(F)c3n2)n1.
What is the InChIKey of 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine?
The InChIKey is IDCIHLYQCJTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5/c16-10-8-12(17)15-13(9-10)20-22(21-15)7-2-1-4-11-5-3-6-14(18)19-11/h3,5-6,8-9H,2,7H2,(H2,18,19).
What are the key properties of 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine?
6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine has a molecular weight of 299.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-difluorobenzotriazol-2-yl)but-1-ynyl]pyridin-2-amine is sourced from PubChem (CID 66597972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).