2-dodecyl-5,6-difluoro-4-iodobenzotriazole

C18H26F2IN3 — CID 141395136

IUPAC2-dodecyl-5,6-difluoro-4-iodobenzotriazole
SMILESCCCCCCCCCCCCn1nc2cc(F)c(F)c(I)c2n1
InChIInChI=1S/C18H26F2IN3/c1-2-3-4-5-6-7-8-9-10-11-12-24-22-15-13-14(19)16(20)17(21)18(15)23-24/h13H,2-12H2,1H3
InChIKeyZDFALSRPYLSGEM-UHFFFAOYSA-N
MW449.33 g/mol
LogP6.24
Rot. Bonds11

About 2-dodecyl-5,6-difluoro-4-iodobenzotriazole

2-dodecyl-5,6-difluoro-4-iodobenzotriazole (PubChem CID 141395136) has the molecular formula C18H26F2IN3 and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-dodecyl-5,6-difluoro-4-iodobenzotriazole.

Molecular Properties

Compound Name2-dodecyl-5,6-difluoro-4-iodobenzotriazole
PubChem CID141395136
Molecular FormulaC18H26F2IN3
Molecular Weight449.33 g/mol
Exact Mass449.11
IUPAC Name2-dodecyl-5,6-difluoro-4-iodobenzotriazole
SMILESCCCCCCCCCCCCn1nc2cc(F)c(F)c(I)c2n1
InChIInChI=1S/C18H26F2IN3/c1-2-3-4-5-6-7-8-9-10-11-12-24-22-15-13-14(19)16(20)17(21)18(15)23-24/h13H,2-12H2,1H3
InChIKeyZDFALSRPYLSGEM-UHFFFAOYSA-N
XLogP6.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-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-Isopropyl-2H-benzo[d][1,2,3]triazole
CID 640724
2-sec-butyl-2H-benzotriazole
CID 4638247
2-Heptylbenzotriazole
CID 3789956

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5,6-difluoro-4-iodobenzotriazole?
The IUPAC name of 2-dodecyl-5,6-difluoro-4-iodobenzotriazole (CID 141395136) is 2-dodecyl-5,6-difluoro-4-iodobenzotriazole.
What is the SMILES notation for 2-dodecyl-5,6-difluoro-4-iodobenzotriazole?
The canonical SMILES for 2-dodecyl-5,6-difluoro-4-iodobenzotriazole is CCCCCCCCCCCCn1nc2cc(F)c(F)c(I)c2n1.
What is the InChIKey of 2-dodecyl-5,6-difluoro-4-iodobenzotriazole?
The InChIKey is ZDFALSRPYLSGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2IN3/c1-2-3-4-5-6-7-8-9-10-11-12-24-22-15-13-14(19)16(20)17(21)18(15)23-24/h13H,2-12H2,1H3.
What are the key properties of 2-dodecyl-5,6-difluoro-4-iodobenzotriazole?
2-dodecyl-5,6-difluoro-4-iodobenzotriazole has a molecular weight of 449.33 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5,6-difluoro-4-iodobenzotriazole is sourced from PubChem (CID 141395136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).