[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine

C15H12BrClFNO — CID 156855398

IUPAC[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine
SMILESNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C15H12BrClFNO/c16-13-10-7-15(8-19,9-4-2-1-3-5-9)20-12(10)6-11(18)14(13)17/h1-6H,7-8,19H2/t15-/m1/s1
InChIKeyGVGBZIBUEYHAQZ-OAHLLOKOSA-N
MW356.62 g/mol
LogP4.03
Rot. Bonds2

About [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine

[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine (PubChem CID 156855398) has the molecular formula C15H12BrClFNO and a molecular weight of 356.62 g/mol. Its IUPAC name is [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine
PubChem CID156855398
Molecular FormulaC15H12BrClFNO
Molecular Weight356.62 g/mol
Exact Mass354.98
IUPAC Name[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine
SMILESNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C15H12BrClFNO/c16-13-10-7-15(8-19,9-4-2-1-3-5-9)20-12(10)6-11(18)14(13)17/h1-6H,7-8,19H2/t15-/m1/s1
InChIKeyGVGBZIBUEYHAQZ-OAHLLOKOSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine (CID 156855398) is [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine is NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
The InChIKey is GVGBZIBUEYHAQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12BrClFNO/c16-13-10-7-15(8-19,9-4-2-1-3-5-9)20-12(10)6-11(18)14(13)17/h1-6H,7-8,19H2/t15-/m1/s1.
What are the key properties of [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine has a molecular weight of 356.62 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 156855398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).