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

C15H13Br2F2NO — CID 103602829

IUPAC2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Br)c(O)c(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13Br2F2NO/c1-8(10-2-3-13(18)14(19)6-10)20-7-9-4-11(16)15(21)12(17)5-9/h2-6,8,20-21H,7H2,1H3
InChIKeyQOJKJBBBIHSZRQ-UHFFFAOYSA-N
MW421.08 g/mol
LogP5.05
Rot. Bonds4

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

2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol (PubChem CID 103602829) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
PubChem CID103602829
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Br)c(O)c(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13Br2F2NO/c1-8(10-2-3-13(18)14(19)6-10)20-7-9-4-11(16)15(21)12(17)5-9/h2-6,8,20-21H,7H2,1H3
InChIKeyQOJKJBBBIHSZRQ-UHFFFAOYSA-N
XLogP5.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.08
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 43221580
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778
2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602836
2-bromo-4-[[1-(4-fluorophenyl)ethylamino]methyl]-6-methoxyphenol
CID 43081085
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706359
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
2,6-difluoro-4-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 79831415
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 102832045
1-(3-bromo-4-fluorophenyl)-N-[(3-bromophenyl)methyl]ethanamine
CID 61401322

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol (CID 103602829) is 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol is CC(NCc1cc(Br)c(O)c(Br)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
The InChIKey is QOJKJBBBIHSZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-8(10-2-3-13(18)14(19)6-10)20-7-9-4-11(16)15(21)12(17)5-9/h2-6,8,20-21H,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol?
2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol has a molecular weight of 421.08 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 103602829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).