2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol

C12H15BrF3NO3 — CID 60733268

IUPAC2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
SMILESCOc1cc(CNCCOCC(F)(F)F)cc(Br)c1O
InChIInChI=1S/C12H15BrF3NO3/c1-19-10-5-8(4-9(13)11(10)18)6-17-2-3-20-7-12(14,15)16/h4-5,17-18H,2-3,6-7H2,1H3
InChIKeyDRZUSGAKFLUWKC-UHFFFAOYSA-N
MW358.15 g/mol
LogP2.83
Rot. Bonds7

About 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol

2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol (PubChem CID 60733268) has the molecular formula C12H15BrF3NO3 and a molecular weight of 358.15 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
PubChem CID60733268
Molecular FormulaC12H15BrF3NO3
Molecular Weight358.15 g/mol
Exact Mass357.02
IUPAC Name2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
SMILESCOc1cc(CNCCOCC(F)(F)F)cc(Br)c1O
InChIInChI=1S/C12H15BrF3NO3/c1-19-10-5-8(4-9(13)11(10)18)6-17-2-3-20-7-12(14,15)16/h4-5,17-18H,2-3,6-7H2,1H3
InChIKeyDRZUSGAKFLUWKC-UHFFFAOYSA-N
XLogP2.83
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
2-bromo-6-methoxy-4-[[4-(2-methoxyethoxy)butylamino]methyl]phenol
CID 115671182
4-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,6-dimethoxyphenol
CID 28727979
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol
CID 28718642
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098
2-bromo-6-methoxy-4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104625173
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2,6-dimethoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 3614509

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol (CID 60733268) is 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol is COc1cc(CNCCOCC(F)(F)F)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol?
The InChIKey is DRZUSGAKFLUWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO3/c1-19-10-5-8(4-9(13)11(10)18)6-17-2-3-20-7-12(14,15)16/h4-5,17-18H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol?
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol has a molecular weight of 358.15 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol is sourced from PubChem (CID 60733268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).