5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine

C17H27F2N5O2 — CID 145438783

IUPAC5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine
SMILESCOC(C)(C)CCOC(C)(C)CCn1nc2c(N)c(F)c(F)c(N)c2n1
InChIInChI=1S/C17H27F2N5O2/c1-16(2,25-5)7-9-26-17(3,4)6-8-24-22-14-12(20)10(18)11(19)13(21)15(14)23-24/h6-9,20-21H2,1-5H3
InChIKeyGCSGCRHYSYXYMQ-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.87
Rot. Bonds8

About 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine

5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine (PubChem CID 145438783) has the molecular formula C17H27F2N5O2 and a molecular weight of 371.43 g/mol. Its IUPAC name is 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine.

Molecular Properties

Compound Name5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine
PubChem CID145438783
Molecular FormulaC17H27F2N5O2
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine
SMILESCOC(C)(C)CCOC(C)(C)CCn1nc2c(N)c(F)c(F)c(N)c2n1
InChIInChI=1S/C17H27F2N5O2/c1-16(2,25-5)7-9-26-17(3,4)6-8-24-22-14-12(20)10(18)11(19)13(21)15(14)23-24/h6-9,20-21H2,1-5H3
InChIKeyGCSGCRHYSYXYMQ-UHFFFAOYSA-N
XLogP2.87
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
CID 153401719
5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
CID 153401731
5,6-Difluoro-2-[2-(3-methoxybutoxy)ethyl]benzotriazole-4,7-diamine
CID 163491421

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine?
The IUPAC name of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine (CID 145438783) is 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine.
What is the SMILES notation for 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine?
The canonical SMILES for 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine is COC(C)(C)CCOC(C)(C)CCn1nc2c(N)c(F)c(F)c(N)c2n1.
What is the InChIKey of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine?
The InChIKey is GCSGCRHYSYXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N5O2/c1-16(2,25-5)7-9-26-17(3,4)6-8-24-22-14-12(20)10(18)11(19)13(21)15(14)23-24/h6-9,20-21H2,1-5H3.
What are the key properties of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine?
5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine has a molecular weight of 371.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine is sourced from PubChem (CID 145438783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).