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

C19H16BrClFNO — CID 156855578

IUPAC(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine
SMILESFc1cc2c(c(Br)c1Cl)C[C@](c1ccccc1)([C@@H]1CC=CCN1)O2
InChIInChI=1S/C19H16BrClFNO/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/h1-7,10,16,23H,8-9,11H2/t16-,19-/m0/s1
InChIKeyQFRRFCPYAXWRSG-LPHOPBHVSA-N
MW408.70 g/mol
LogP4.99
Rot. Bonds2

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

(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 156855578) has the molecular formula C19H16BrClFNO and a molecular weight of 408.70 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine
PubChem CID156855578
Molecular FormulaC19H16BrClFNO
Molecular Weight408.70 g/mol
Exact Mass407.01
IUPAC Name(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine
SMILESFc1cc2c(c(Br)c1Cl)C[C@](c1ccccc1)([C@@H]1CC=CCN1)O2
InChIInChI=1S/C19H16BrClFNO/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/h1-7,10,16,23H,8-9,11H2/t16-,19-/m0/s1
InChIKeyQFRRFCPYAXWRSG-LPHOPBHVSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.70
LogP ≤ 54.99
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'}

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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]-1,2,3,6-tetrahydropyridine?
The IUPAC name of (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine (CID 156855578) is (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine is Fc1cc2c(c(Br)c1Cl)C[C@](c1ccccc1)([C@@H]1CC=CCN1)O2.
What is the InChIKey of (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is QFRRFCPYAXWRSG-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H16BrClFNO/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/h1-7,10,16,23H,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]-1,2,3,6-tetrahydropyridine?
(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 408.70 g/mol, XLogP of 4.99, 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]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 156855578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).