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

C15H13Br2F2NO — CID 103602836

IUPAC2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Br)c(O)c(Br)c1)c1ccc(F)cc1F
InChIInChI=1S/C15H13Br2F2NO/c1-8(11-3-2-10(18)6-14(11)19)20-7-9-4-12(16)15(21)13(17)5-9/h2-6,8,20-21H,7H2,1H3
InChIKeyYZRVMSRCHCFBPU-UHFFFAOYSA-N
MW421.08 g/mol
LogP5.05
Rot. Bonds4

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

2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol (PubChem CID 103602836) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol
PubChem CID103602836
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Br)c(O)c(Br)c1)c1ccc(F)cc1F
InChIInChI=1S/C15H13Br2F2NO/c1-8(11-3-2-10(18)6-14(11)19)20-7-9-4-12(16)15(21)13(17)5-9/h2-6,8,20-21H,7H2,1H3
InChIKeyYZRVMSRCHCFBPU-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

2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602829
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 97358724
1-(2-bromo-4-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 103776784
4-[1-[(4-ethylphenyl)methylamino]ethyl]-3-fluorophenol
CID 107715500
(2S)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-2-ol
CID 93082006
(2R)-1-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]propan-2-ol
CID 93082005
2-bromo-4-[[1-(2-fluorophenyl)ethylamino]methyl]phenol
CID 55025832
2-bromo-4-[[1-(4-fluorophenyl)ethylamino]methyl]-6-methoxyphenol
CID 43081085
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
1-(2,4-difluorophenyl)-N-[(4-ethylsulfonylphenyl)methyl]ethanamine
CID 122135317

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol (CID 103602836) is 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol is CC(NCc1cc(Br)c(O)c(Br)c1)c1ccc(F)cc1F.
What is the InChIKey of 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol?
The InChIKey is YZRVMSRCHCFBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-8(11-3-2-10(18)6-14(11)19)20-7-9-4-12(16)15(21)13(17)5-9/h2-6,8,20-21H,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol?
2,6-dibromo-4-[[1-(2,4-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-(2,4-difluorophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 103602836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).