2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C15H23BFN3O2 — CID 177156338

IUPAC2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=N/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NCCCF
InChIInChI=1S/C15H23BFN3O2/c1-14(2)15(3,4)22-16(21-14)11-6-7-12(20-18)13(10-11)19-9-5-8-17/h6-7,10,18-19H,5,8-9H2,1-4H3/b20-18+
InChIKeyBSURLQOPBKHMAH-CZIZESTLSA-N
MW307.18 g/mol
LogP3.42
Rot. Bonds6

About 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 177156338) has the molecular formula C15H23BFN3O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID177156338
Molecular FormulaC15H23BFN3O2
Molecular Weight307.18 g/mol
Exact Mass307.19
IUPAC Name2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=N/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NCCCF
InChIInChI=1S/C15H23BFN3O2/c1-14(2)15(3,4)22-16(21-14)11-6-7-12(20-18)13(10-11)19-9-5-8-17/h6-7,10,18-19H,5,8-9H2,1-4H3/b20-18+
InChIKeyBSURLQOPBKHMAH-CZIZESTLSA-N
XLogP3.42
TPSA66.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 177156338) is 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [H]/N=N/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NCCCF.
What is the InChIKey of 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is BSURLQOPBKHMAH-CZIZESTLSA-N. The full InChI is InChI=1S/C15H23BFN3O2/c1-14(2)15(3,4)22-16(21-14)11-6-7-12(20-18)13(10-11)19-9-5-8-17/h6-7,10,18-19H,5,8-9H2,1-4H3/b20-18+.
What are the key properties of 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 307.18 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 177156338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).