5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol

C16H16BrF2NO3 — CID 119107226

IUPAC5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNCc2cc(Br)ccc2OC(F)F)cc1O
InChIInChI=1S/C16H16BrF2NO3/c1-22-15-4-2-10(6-13(15)21)8-20-9-11-7-12(17)3-5-14(11)23-16(18)19/h2-7,16,20-21H,8-9H2,1H3
InChIKeyZYOPVGBKHBSYNW-UHFFFAOYSA-N
MW388.21 g/mol
LogP4.05
Rot. Bonds7

About 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol

5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol (PubChem CID 119107226) has the molecular formula C16H16BrF2NO3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol
PubChem CID119107226
Molecular FormulaC16H16BrF2NO3
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Name5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNCc2cc(Br)ccc2OC(F)F)cc1O
InChIInChI=1S/C16H16BrF2NO3/c1-22-15-4-2-10(6-13(15)21)8-20-9-11-7-12(17)3-5-14(11)23-16(18)19/h2-7,16,20-21H,8-9H2,1H3
InChIKeyZYOPVGBKHBSYNW-UHFFFAOYSA-N
XLogP4.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol
CID 66171300
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]propan-2-ol
CID 83323480
4-[[(4-bromophenyl)methylamino]methyl]-2-methoxyphenol
CID 60735101
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol (CID 119107226) is 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol is COc1ccc(CNCc2cc(Br)ccc2OC(F)F)cc1O.
What is the InChIKey of 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol?
The InChIKey is ZYOPVGBKHBSYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO3/c1-22-15-4-2-10(6-13(15)21)8-20-9-11-7-12(17)3-5-14(11)23-16(18)19/h2-7,16,20-21H,8-9H2,1H3.
What are the key properties of 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol?
5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol has a molecular weight of 388.21 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 119107226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).