azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine

C15H15BrClFN2O — CID 166749159

IUPACazane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(C)c1ccccn1.N
InChIInChI=1S/C15H12BrClFNO.H3N/c1-8-12-10(7-9(18)14(17)13(12)16)20-15(8,2)11-5-3-4-6-19-11;/h3-8H,1-2H3;1H3/t8-,15+;/m0./s1
InChIKeyQSMJCNGFGJSLJP-BUPXMLHQSA-N
MW373.65 g/mol
LogP5.21
Rot. Bonds1

About azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine

azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine (PubChem CID 166749159) has the molecular formula C15H15BrClFN2O and a molecular weight of 373.65 g/mol. Its IUPAC name is azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine.

Molecular Properties

Compound Nameazane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
PubChem CID166749159
Molecular FormulaC15H15BrClFN2O
Molecular Weight373.65 g/mol
Exact Mass372.00
IUPAC Nameazane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(C)c1ccccn1.N
InChIInChI=1S/C15H12BrClFNO.H3N/c1-8-12-10(7-9(18)14(17)13(12)16)20-15(8,2)11-5-3-4-6-19-11;/h3-8H,1-2H3;1H3/t8-,15+;/m0./s1
InChIKeyQSMJCNGFGJSLJP-BUPXMLHQSA-N
XLogP5.21
TPSA57.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 55.21
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 azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine?
The IUPAC name of azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine (CID 166749159) is azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine.
What is the SMILES notation for azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine?
The canonical SMILES for azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine is C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(C)c1ccccn1.N.
What is the InChIKey of azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine?
The InChIKey is QSMJCNGFGJSLJP-BUPXMLHQSA-N. The full InChI is InChI=1S/C15H12BrClFNO.H3N/c1-8-12-10(7-9(18)14(17)13(12)16)20-15(8,2)11-5-3-4-6-19-11;/h3-8H,1-2H3;1H3/t8-,15+;/m0./s1.
What are the key properties of azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine?
azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine has a molecular weight of 373.65 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine is sourced from PubChem (CID 166749159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).