2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol

C15H14BrCl2FN2O — CID 56509114

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol
SMILESOCCN(Cc1cc(Cl)nc(Cl)c1)Cc1cc(Br)ccc1F
InChIInChI=1S/C15H14BrCl2FN2O/c16-12-1-2-13(19)11(7-12)9-21(3-4-22)8-10-5-14(17)20-15(18)6-10/h1-2,5-7,22H,3-4,8-9H2
InChIKeyXMTVWCNCHWJFEF-UHFFFAOYSA-N
MW408.10 g/mol
LogP4.28
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol

2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol (PubChem CID 56509114) has the molecular formula C15H14BrCl2FN2O and a molecular weight of 408.10 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol
PubChem CID56509114
Molecular FormulaC15H14BrCl2FN2O
Molecular Weight408.10 g/mol
Exact Mass405.97
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol
SMILESOCCN(Cc1cc(Cl)nc(Cl)c1)Cc1cc(Br)ccc1F
InChIInChI=1S/C15H14BrCl2FN2O/c16-12-1-2-13(19)11(7-12)9-21(3-4-22)8-10-5-14(17)20-15(18)6-10/h1-2,5-7,22H,3-4,8-9H2
InChIKeyXMTVWCNCHWJFEF-UHFFFAOYSA-N
XLogP4.28
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.10
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol (CID 56509114) is 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol is OCCN(Cc1cc(Cl)nc(Cl)c1)Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol?
The InChIKey is XMTVWCNCHWJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2FN2O/c16-12-1-2-13(19)11(7-12)9-21(3-4-22)8-10-5-14(17)20-15(18)6-10/h1-2,5-7,22H,3-4,8-9H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol?
2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol has a molecular weight of 408.10 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol is sourced from PubChem (CID 56509114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).