2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C24H30BBr3F2N2O2 — CID 161434426

IUPAC2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(F)cc(Br)c1N.Nc1c(Br)cc(F)cc1Br
InChIInChI=1S/C9H17BO2.C9H9BrFN.C6H4Br2FN/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-3-6(11)4-8(10)9(7)12;7-4-1-3(9)2-5(8)6(4)10/h1H2,2-6H3;3-4H,1,12H2,2H3;1-2H,10H2
InChIKeyVYLLBPVMPUEAOL-UHFFFAOYSA-N
MW667.04 g/mol
LogP8.33
Rot. Bonds2

About 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 161434426) has the molecular formula C24H30BBr3F2N2O2 and a molecular weight of 667.04 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID161434426
Molecular FormulaC24H30BBr3F2N2O2
Molecular Weight667.04 g/mol
Exact Mass663.99
IUPAC Name2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(F)cc(Br)c1N.Nc1c(Br)cc(F)cc1Br
InChIInChI=1S/C9H17BO2.C9H9BrFN.C6H4Br2FN/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-3-6(11)4-8(10)9(7)12;7-4-1-3(9)2-5(8)6(4)10/h1H2,2-6H3;3-4H,1,12H2,2H3;1-2H,10H2
InChIKeyVYLLBPVMPUEAOL-UHFFFAOYSA-N
XLogP8.33
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 161434426) is 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(F)cc(Br)c1N.Nc1c(Br)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is VYLLBPVMPUEAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2.C9H9BrFN.C6H4Br2FN/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-3-6(11)4-8(10)9(7)12;7-4-1-3(9)2-5(8)6(4)10/h1H2,2-6H3;3-4H,1,12H2,2H3;1-2H,10H2.
What are the key properties of 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 667.04 g/mol, XLogP of 8.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-prop-1-en-2-ylaniline;2,6-dibromo-4-fluoroaniline;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 161434426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).