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

C16H14BrClFNO2 — CID 156855613

IUPAC[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine
SMILESCO[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN)c1ccccc1
InChIInChI=1S/C16H14BrClFNO2/c1-21-15-12-11(7-10(19)14(18)13(12)17)22-16(15,8-20)9-5-3-2-4-6-9/h2-7,15H,8,20H2,1H3/t15-,16+/m0/s1
InChIKeyVTDJIJYQFIMKPU-JKSUJKDBSA-N
MW386.65 g/mol
LogP4.18
Rot. Bonds3

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

[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine (PubChem CID 156855613) has the molecular formula C16H14BrClFNO2 and a molecular weight of 386.65 g/mol. Its IUPAC name is [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine
PubChem CID156855613
Molecular FormulaC16H14BrClFNO2
Molecular Weight386.65 g/mol
Exact Mass384.99
IUPAC Name[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine
SMILESCO[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN)c1ccccc1
InChIInChI=1S/C16H14BrClFNO2/c1-21-15-12-11(7-10(19)14(18)13(12)17)22-16(15,8-20)9-5-3-2-4-6-9/h2-7,15H,8,20H2,1H3/t15-,16+/m0/s1
InChIKeyVTDJIJYQFIMKPU-JKSUJKDBSA-N
XLogP4.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine (CID 156855613) is [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine is CO[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN)c1ccccc1.
What is the InChIKey of [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
The InChIKey is VTDJIJYQFIMKPU-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H14BrClFNO2/c1-21-15-12-11(7-10(19)14(18)13(12)17)22-16(15,8-20)9-5-3-2-4-6-9/h2-7,15H,8,20H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine?
[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine has a molecular weight of 386.65 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 156855613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).