2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

C13H17BrF3NO2 — CID 82982114

IUPAC2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCOc1cc(CN(CC(F)(F)F)C(C)C)cc(Br)c1O
InChIInChI=1S/C13H17BrF3NO2/c1-8(2)18(7-13(15,16)17)6-9-4-10(14)12(19)11(5-9)20-3/h4-5,8,19H,6-7H2,1-3H3
InChIKeyVKGMZRUTPUPXQO-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (PubChem CID 82982114) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
PubChem CID82982114
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCOc1cc(CN(CC(F)(F)F)C(C)C)cc(Br)c1O
InChIInChI=1S/C13H17BrF3NO2/c1-8(2)18(7-13(15,16)17)6-9-4-10(14)12(19)11(5-9)20-3/h4-5,8,19H,6-7H2,1-3H3
InChIKeyVKGMZRUTPUPXQO-UHFFFAOYSA-N
XLogP3.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol with MolForge

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Related Compounds

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-bromo-6-methoxy-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenol
CID 82966035
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106790768
2-bromo-6-methoxy-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenol
CID 82982146
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 106788163
2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 65339120
4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982576
2-bromo-6-methoxy-4-[(2-methylpropoxyamino)methyl]phenol
CID 82709629
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
CID 65058326
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226138
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851086

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (CID 82982114) is 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is COc1cc(CN(CC(F)(F)F)C(C)C)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The InChIKey is VKGMZRUTPUPXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-8(2)18(7-13(15,16)17)6-9-4-10(14)12(19)11(5-9)20-3/h4-5,8,19H,6-7H2,1-3H3.
What are the key properties of 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol has a molecular weight of 356.18 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is sourced from PubChem (CID 82982114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).