2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole

C18H25F2I2N3 — CID 132595356

IUPAC2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole
SMILESCCCCCCCCCCCCn1nc2c(I)c(F)c(F)c(I)c2n1
InChIInChI=1S/C18H25F2I2N3/c1-2-3-4-5-6-7-8-9-10-11-12-25-23-17-15(21)13(19)14(20)16(22)18(17)24-25/h2-12H2,1H3
InChIKeyRJVPFGRCLWUONQ-UHFFFAOYSA-N
MW575.22 g/mol
LogP6.84
Rot. Bonds11

About 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole

2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole (PubChem CID 132595356) has the molecular formula C18H25F2I2N3 and a molecular weight of 575.22 g/mol. Its IUPAC name is 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole.

Molecular Properties

Compound Name2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole
PubChem CID132595356
Molecular FormulaC18H25F2I2N3
Molecular Weight575.22 g/mol
Exact Mass575.01
IUPAC Name2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole
SMILESCCCCCCCCCCCCn1nc2c(I)c(F)c(F)c(I)c2n1
InChIInChI=1S/C18H25F2I2N3/c1-2-3-4-5-6-7-8-9-10-11-12-25-23-17-15(21)13(19)14(20)16(22)18(17)24-25/h2-12H2,1H3
InChIKeyRJVPFGRCLWUONQ-UHFFFAOYSA-N
XLogP6.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.22
LogP ≤ 56.84
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_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole?
The IUPAC name of 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole (CID 132595356) is 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole.
What is the SMILES notation for 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole?
The canonical SMILES for 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole is CCCCCCCCCCCCn1nc2c(I)c(F)c(F)c(I)c2n1.
What is the InChIKey of 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole?
The InChIKey is RJVPFGRCLWUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2I2N3/c1-2-3-4-5-6-7-8-9-10-11-12-25-23-17-15(21)13(19)14(20)16(22)18(17)24-25/h2-12H2,1H3.
What are the key properties of 2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole?
2-dodecyl-5,6-difluoro-4,7-diiodobenzotriazole has a molecular weight of 575.22 g/mol, XLogP of 6.84, 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-4,7-diiodobenzotriazole is sourced from PubChem (CID 132595356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).