2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol

C15H14BrF2NO — CID 61390965

IUPAC2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H14BrF2NO/c1-9(10-5-6-13(17)14(18)7-10)19-8-11-3-2-4-12(16)15(11)20/h2-7,9,19-20H,8H2,1H3
InChIKeyOQYWQCYQNKCONY-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.28
Rot. Bonds4

About 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol

2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol (PubChem CID 61390965) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
PubChem CID61390965
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H14BrF2NO/c1-9(10-5-6-13(17)14(18)7-10)19-8-11-3-2-4-12(16)15(11)20/h2-7,9,19-20H,8H2,1H3
InChIKeyOQYWQCYQNKCONY-UHFFFAOYSA-N
XLogP4.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol (CID 61390965) is 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol is CC(NCc1cccc(Br)c1O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
The InChIKey is OQYWQCYQNKCONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-9(10-5-6-13(17)14(18)7-10)19-8-11-3-2-4-12(16)15(11)20/h2-7,9,19-20H,8H2,1H3.
What are the key properties of 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol has a molecular weight of 342.18 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 61390965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).