3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C15H19BBrClFNO2 — CID 170807288

IUPAC3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2c(F)cc(Cl)cc2Br)CN)OC1(C)C
InChIInChI=1S/C15H19BBrClFNO2/c1-14(2)15(3,4)22-16(21-14)9(8-20)5-11-12(17)6-10(18)7-13(11)19/h5-7H,8,20H2,1-4H3
InChIKeySWZVJNKHJQLAFW-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.22
Rot. Bonds3

About 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170807288) has the molecular formula C15H19BBrClFNO2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170807288
Molecular FormulaC15H19BBrClFNO2
Molecular Weight390.49 g/mol
Exact Mass389.04
IUPAC Name3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2c(F)cc(Cl)cc2Br)CN)OC1(C)C
InChIInChI=1S/C15H19BBrClFNO2/c1-14(2)15(3,4)22-16(21-14)9(8-20)5-11-12(17)6-10(18)7-13(11)19/h5-7H,8,20H2,1-4H3
InChIKeySWZVJNKHJQLAFW-UHFFFAOYSA-N
XLogP4.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170807288) is 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CC1(C)OB(C(=Cc2c(F)cc(Cl)cc2Br)CN)OC1(C)C.
What is the InChIKey of 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is SWZVJNKHJQLAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrClFNO2/c1-14(2)15(3,4)22-16(21-14)9(8-20)5-11-12(17)6-10(18)7-13(11)19/h5-7H,8,20H2,1-4H3.
What are the key properties of 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 390.49 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170807288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).