5,6-difluoro-2-heptadecan-9-ylbenzotriazole

C23H37F2N3 — CID 165430941

IUPAC5,6-difluoro-2-heptadecan-9-ylbenzotriazole
SMILESCCCCCCCCC(CCCCCCCC)n1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C23H37F2N3/c1-3-5-7-9-11-13-15-19(16-14-12-10-8-6-4-2)28-26-22-17-20(24)21(25)18-23(22)27-28/h17-19H,3-16H2,1-2H3
InChIKeyYJNNJYLDIHASHQ-UHFFFAOYSA-N
MW393.57 g/mol
LogP7.75
Rot. Bonds15

About 5,6-difluoro-2-heptadecan-9-ylbenzotriazole

5,6-difluoro-2-heptadecan-9-ylbenzotriazole (PubChem CID 165430941) has the molecular formula C23H37F2N3 and a molecular weight of 393.57 g/mol. Its IUPAC name is 5,6-difluoro-2-heptadecan-9-ylbenzotriazole.

Molecular Properties

Compound Name5,6-difluoro-2-heptadecan-9-ylbenzotriazole
PubChem CID165430941
Molecular FormulaC23H37F2N3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Name5,6-difluoro-2-heptadecan-9-ylbenzotriazole
SMILESCCCCCCCCC(CCCCCCCC)n1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C23H37F2N3/c1-3-5-7-9-11-13-15-19(16-14-12-10-8-6-4-2)28-26-22-17-20(24)21(25)18-23(22)27-28/h17-19H,3-16H2,1-2H3
InChIKeyYJNNJYLDIHASHQ-UHFFFAOYSA-N
XLogP7.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1,2,3-benzotriazole
CID 85498
2-Ethylbenzotriazole
CID 590090
2-Butyl-2H-benzo[d][1,2,3]triazole
CID 3343351
N-octylbenzotriazol-1-amine
CID 155519084
N-decylbenzotriazol-1-amine
CID 155532271
2-Hexyl-2H-1,2,3-benzotriazole
CID 3797398
2-Propylbenzotriazole
CID 4311536
2-Pentylbenzotriazole
CID 5244322
2-Cyclohexyl-2H-benzotriazole
CID 3801568
N-dodecylbenzotriazol-1-amine
CID 155555395
2-(2H-Benzo[d][1,2,3]triazol-2-yl)acetonitrile
CID 640743
2-Isopropyl-2H-benzo[d][1,2,3]triazole
CID 640724

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
The IUPAC name of 5,6-difluoro-2-heptadecan-9-ylbenzotriazole (CID 165430941) is 5,6-difluoro-2-heptadecan-9-ylbenzotriazole.
What is the SMILES notation for 5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
The canonical SMILES for 5,6-difluoro-2-heptadecan-9-ylbenzotriazole is CCCCCCCCC(CCCCCCCC)n1nc2cc(F)c(F)cc2n1.
What is the InChIKey of 5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
The InChIKey is YJNNJYLDIHASHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N3/c1-3-5-7-9-11-13-15-19(16-14-12-10-8-6-4-2)28-26-22-17-20(24)21(25)18-23(22)27-28/h17-19H,3-16H2,1-2H3.
What are the key properties of 5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
5,6-difluoro-2-heptadecan-9-ylbenzotriazole has a molecular weight of 393.57 g/mol, XLogP of 7.75, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-heptadecan-9-ylbenzotriazole is sourced from PubChem (CID 165430941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).