2-dodecyl-5,6-difluorobenzotriazole

C18H27F2N3 — CID 141395133

IUPAC2-dodecyl-5,6-difluorobenzotriazole
SMILESCCCCCCCCCCCCn1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C18H27F2N3/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-17-13-15(19)16(20)14-18(17)22-23/h13-14H,2-12H2,1H3
InChIKeyPPYZEIXZOJDMAR-UHFFFAOYSA-N
MW323.43 g/mol
LogP5.63
Rot. Bonds11

About 2-dodecyl-5,6-difluorobenzotriazole

2-dodecyl-5,6-difluorobenzotriazole (PubChem CID 141395133) has the molecular formula C18H27F2N3 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-dodecyl-5,6-difluorobenzotriazole.

Molecular Properties

Compound Name2-dodecyl-5,6-difluorobenzotriazole
PubChem CID141395133
Molecular FormulaC18H27F2N3
Molecular Weight323.43 g/mol
Exact Mass323.22
IUPAC Name2-dodecyl-5,6-difluorobenzotriazole
SMILESCCCCCCCCCCCCn1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C18H27F2N3/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-17-13-15(19)16(20)14-18(17)22-23/h13-14H,2-12H2,1H3
InChIKeyPPYZEIXZOJDMAR-UHFFFAOYSA-N
XLogP5.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.43
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5,6-difluorobenzotriazole?
The IUPAC name of 2-dodecyl-5,6-difluorobenzotriazole (CID 141395133) is 2-dodecyl-5,6-difluorobenzotriazole.
What is the SMILES notation for 2-dodecyl-5,6-difluorobenzotriazole?
The canonical SMILES for 2-dodecyl-5,6-difluorobenzotriazole is CCCCCCCCCCCCn1nc2cc(F)c(F)cc2n1.
What is the InChIKey of 2-dodecyl-5,6-difluorobenzotriazole?
The InChIKey is PPYZEIXZOJDMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-17-13-15(19)16(20)14-18(17)22-23/h13-14H,2-12H2,1H3.
What are the key properties of 2-dodecyl-5,6-difluorobenzotriazole?
2-dodecyl-5,6-difluorobenzotriazole has a molecular weight of 323.43 g/mol, XLogP of 5.63, 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-difluorobenzotriazole is sourced from PubChem (CID 141395133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).