2-(2-butyloctyl)-5,6-difluorobenzotriazole

C18H27F2N3 — CID 66780948

IUPAC2-(2-butyloctyl)-5,6-difluorobenzotriazole
SMILESCCCCCCC(CCCC)Cn1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C18H27F2N3/c1-3-5-7-8-10-14(9-6-4-2)13-23-21-17-11-15(19)16(20)12-18(17)22-23/h11-12,14H,3-10,13H2,1-2H3
InChIKeyQOJYPNLQARHBJK-UHFFFAOYSA-N
MW323.43 g/mol
LogP5.49
Rot. Bonds10

About 2-(2-butyloctyl)-5,6-difluorobenzotriazole

2-(2-butyloctyl)-5,6-difluorobenzotriazole (PubChem CID 66780948) has the molecular formula C18H27F2N3 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-(2-butyloctyl)-5,6-difluorobenzotriazole.

Molecular Properties

Compound Name2-(2-butyloctyl)-5,6-difluorobenzotriazole
PubChem CID66780948
Molecular FormulaC18H27F2N3
Molecular Weight323.43 g/mol
Exact Mass323.22
IUPAC Name2-(2-butyloctyl)-5,6-difluorobenzotriazole
SMILESCCCCCCC(CCCC)Cn1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C18H27F2N3/c1-3-5-7-8-10-14(9-6-4-2)13-23-21-17-11-15(19)16(20)12-18(17)22-23/h11-12,14H,3-10,13H2,1-2H3
InChIKeyQOJYPNLQARHBJK-UHFFFAOYSA-N
XLogP5.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-butyloctyl)-5,6-difluorobenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethylbenzotriazole
CID 590090
2-Butyl-2H-benzo[d][1,2,3]triazole
CID 3343351
2-Hexyl-2H-1,2,3-benzotriazole
CID 3797398
2-Propylbenzotriazole
CID 4311536
2-Pentylbenzotriazole
CID 5244322
2,5-Dimethyl-2H-benzo[d][1,2,3]triazole
CID 14835678
2-Isopropyl-2H-benzo[d][1,2,3]triazole
CID 640724
2-sec-butyl-2H-benzotriazole
CID 4638247
2-Heptylbenzotriazole
CID 3789956
2-Benzyl-5-(trifluoromethyl)benzotriazole
CID 127035401
2-Pentan-2-ylbenzotriazole
CID 10352491
2-Hexan-2-ylbenzotriazole
CID 14169305

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctyl)-5,6-difluorobenzotriazole?
The IUPAC name of 2-(2-butyloctyl)-5,6-difluorobenzotriazole (CID 66780948) is 2-(2-butyloctyl)-5,6-difluorobenzotriazole.
What is the SMILES notation for 2-(2-butyloctyl)-5,6-difluorobenzotriazole?
The canonical SMILES for 2-(2-butyloctyl)-5,6-difluorobenzotriazole is CCCCCCC(CCCC)Cn1nc2cc(F)c(F)cc2n1.
What is the InChIKey of 2-(2-butyloctyl)-5,6-difluorobenzotriazole?
The InChIKey is QOJYPNLQARHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3/c1-3-5-7-8-10-14(9-6-4-2)13-23-21-17-11-15(19)16(20)12-18(17)22-23/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 2-(2-butyloctyl)-5,6-difluorobenzotriazole?
2-(2-butyloctyl)-5,6-difluorobenzotriazole has a molecular weight of 323.43 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)-5,6-difluorobenzotriazole is sourced from PubChem (CID 66780948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).