2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole

C19H29FIN3 — CID 141450478

IUPAC2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole
SMILESCCCCCCCCCCCCn1nc2c(C)cc(F)c(I)c2n1
InChIInChI=1S/C19H29FIN3/c1-3-4-5-6-7-8-9-10-11-12-13-24-22-18-15(2)14-16(20)17(21)19(18)23-24/h14H,3-13H2,1-2H3
InChIKeyWCWWUEMVYDZREA-UHFFFAOYSA-N
MW445.36 g/mol
LogP6.40
Rot. Bonds11

About 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole

2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole (PubChem CID 141450478) has the molecular formula C19H29FIN3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole.

Molecular Properties

Compound Name2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole
PubChem CID141450478
Molecular FormulaC19H29FIN3
Molecular Weight445.36 g/mol
Exact Mass445.14
IUPAC Name2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole
SMILESCCCCCCCCCCCCn1nc2c(C)cc(F)c(I)c2n1
InChIInChI=1S/C19H29FIN3/c1-3-4-5-6-7-8-9-10-11-12-13-24-22-18-15(2)14-16(20)17(21)19(18)23-24/h14H,3-13H2,1-2H3
InChIKeyWCWWUEMVYDZREA-UHFFFAOYSA-N
XLogP6.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole?
The IUPAC name of 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole (CID 141450478) is 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole.
What is the SMILES notation for 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole?
The canonical SMILES for 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole is CCCCCCCCCCCCn1nc2c(C)cc(F)c(I)c2n1.
What is the InChIKey of 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole?
The InChIKey is WCWWUEMVYDZREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FIN3/c1-3-4-5-6-7-8-9-10-11-12-13-24-22-18-15(2)14-16(20)17(21)19(18)23-24/h14H,3-13H2,1-2H3.
What are the key properties of 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole?
2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole has a molecular weight of 445.36 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-fluoro-4-iodo-7-methylbenzotriazole is sourced from PubChem (CID 141450478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).