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

C19H18BrClFNO — CID 156855556

IUPAC(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine
SMILESFc1cc2c(c(Br)c1Cl)C[C@](c1ccccc1)([C@@H]1CCCCN1)O2
InChIInChI=1S/C19H18BrClFNO/c20-17-13-11-19(12-6-2-1-3-7-12,16-8-4-5-9-23-16)24-15(13)10-14(22)18(17)21/h1-3,6-7,10,16,23H,4-5,8-9,11H2/t16-,19-/m0/s1
InChIKeyJCXOEDJTHKJKRS-LPHOPBHVSA-N
MW410.71 g/mol
LogP5.21
Rot. Bonds2

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

(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine (PubChem CID 156855556) has the molecular formula C19H18BrClFNO and a molecular weight of 410.71 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine
PubChem CID156855556
Molecular FormulaC19H18BrClFNO
Molecular Weight410.71 g/mol
Exact Mass409.02
IUPAC Name(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine
SMILESFc1cc2c(c(Br)c1Cl)C[C@](c1ccccc1)([C@@H]1CCCCN1)O2
InChIInChI=1S/C19H18BrClFNO/c20-17-13-11-19(12-6-2-1-3-7-12,16-8-4-5-9-23-16)24-15(13)10-14(22)18(17)21/h1-3,6-7,10,16,23H,4-5,8-9,11H2/t16-,19-/m0/s1
InChIKeyJCXOEDJTHKJKRS-LPHOPBHVSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 55.21
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)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine?
The IUPAC name of (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine (CID 156855556) is (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine.
What is the SMILES notation for (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine?
The canonical SMILES for (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine is Fc1cc2c(c(Br)c1Cl)C[C@](c1ccccc1)([C@@H]1CCCCN1)O2.
What is the InChIKey of (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine?
The InChIKey is JCXOEDJTHKJKRS-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H18BrClFNO/c20-17-13-11-19(12-6-2-1-3-7-12,16-8-4-5-9-23-16)24-15(13)10-14(22)18(17)21/h1-3,6-7,10,16,23H,4-5,8-9,11H2/t16-,19-/m0/s1.
What are the key properties of (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine?
(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine has a molecular weight of 410.71 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]piperidine is sourced from PubChem (CID 156855556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).