1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine

C21H20BrClFNO — CID 156855408

IUPAC1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine
SMILESC=CCNC(CC=C)C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C21H20BrClFNO/c1-3-8-18(25-11-4-2)21(14-9-6-5-7-10-14)13-15-17(26-21)12-16(24)20(23)19(15)22/h3-7,9-10,12,18,25H,1-2,8,11,13H2
InChIKeyCAACMIXVOISLGQ-UHFFFAOYSA-N
MW436.75 g/mol
LogP5.79
Rot. Bonds7

About 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine

1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine (PubChem CID 156855408) has the molecular formula C21H20BrClFNO and a molecular weight of 436.75 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine
PubChem CID156855408
Molecular FormulaC21H20BrClFNO
Molecular Weight436.75 g/mol
Exact Mass435.04
IUPAC Name1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine
SMILESC=CCNC(CC=C)C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C21H20BrClFNO/c1-3-8-18(25-11-4-2)21(14-9-6-5-7-10-14)13-15-17(26-21)12-16(24)20(23)19(15)22/h3-7,9-10,12,18,25H,1-2,8,11,13H2
InChIKeyCAACMIXVOISLGQ-UHFFFAOYSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-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 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine (CID 156855408) is 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine is C=CCNC(CC=C)C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine?
The InChIKey is CAACMIXVOISLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFNO/c1-3-8-18(25-11-4-2)21(14-9-6-5-7-10-14)13-15-17(26-21)12-16(24)20(23)19(15)22/h3-7,9-10,12,18,25H,1-2,8,11,13H2.
What are the key properties of 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine?
1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine has a molecular weight of 436.75 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-prop-2-enylbut-3-en-1-amine is sourced from PubChem (CID 156855408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).