5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine

C13H19F2N5O2 — CID 163491421

IUPAC5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine
SMILESCOC(C)CCOCCn1nc2c(N)c(F)c(F)c(N)c2n1
InChIInChI=1S/C13H19F2N5O2/c1-7(21-2)3-5-22-6-4-20-18-12-10(16)8(14)9(15)11(17)13(12)19-20/h7H,3-6,16-17H2,1-2H3
InChIKeyCMYKEXRSSMOGHR-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.32
Rot. Bonds7

About 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine

5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine (PubChem CID 163491421) has the molecular formula C13H19F2N5O2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine.

Molecular Properties

Compound Name5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine
PubChem CID163491421
Molecular FormulaC13H19F2N5O2
Molecular Weight315.32 g/mol
Exact Mass315.15
IUPAC Name5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine
SMILESCOC(C)CCOCCn1nc2c(N)c(F)c(F)c(N)c2n1
InChIInChI=1S/C13H19F2N5O2/c1-7(21-2)3-5-22-6-4-20-18-12-10(16)8(14)9(15)11(17)13(12)19-20/h7H,3-6,16-17H2,1-2H3
InChIKeyCMYKEXRSSMOGHR-UHFFFAOYSA-N
XLogP1.32
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine?
The IUPAC name of 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine (CID 163491421) is 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine.
What is the SMILES notation for 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine?
The canonical SMILES for 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine is COC(C)CCOCCn1nc2c(N)c(F)c(F)c(N)c2n1.
What is the InChIKey of 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine?
The InChIKey is CMYKEXRSSMOGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O2/c1-7(21-2)3-5-22-6-4-20-18-12-10(16)8(14)9(15)11(17)13(12)19-20/h7H,3-6,16-17H2,1-2H3.
What are the key properties of 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine?
5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine has a molecular weight of 315.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine is sourced from PubChem (CID 163491421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).