4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole

C16H11F3N4 — CID 66597957

IUPAC4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3cc(F)cc(F)c3n2)n1
InChIInChI=1S/C16H11F3N4/c17-10-13-6-3-5-12(20-13)4-1-2-7-23-21-15-9-11(18)8-14(19)16(15)22-23/h3,5-6,8-9H,2,7,10H2
InChIKeyNJHKNLPGGKVZOH-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.02
Rot. Bonds3

About 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole

4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (PubChem CID 66597957) has the molecular formula C16H11F3N4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.

Molecular Properties

Compound Name4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
PubChem CID66597957
Molecular FormulaC16H11F3N4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3cc(F)cc(F)c3n2)n1
InChIInChI=1S/C16H11F3N4/c17-10-13-6-3-5-12(20-13)4-1-2-7-23-21-15-9-11(18)8-14(19)16(15)22-23/h3,5-6,8-9H,2,7,10H2
InChIKeyNJHKNLPGGKVZOH-UHFFFAOYSA-N
XLogP3.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The IUPAC name of 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (CID 66597957) is 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.
What is the SMILES notation for 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The canonical SMILES for 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is FCc1cccc(C#CCCn2nc3cc(F)cc(F)c3n2)n1.
What is the InChIKey of 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The InChIKey is NJHKNLPGGKVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4/c17-10-13-6-3-5-12(20-13)4-1-2-7-23-21-15-9-11(18)8-14(19)16(15)22-23/h3,5-6,8-9H,2,7,10H2.
What are the key properties of 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole has a molecular weight of 316.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is sourced from PubChem (CID 66597957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).