4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol

C9H8BrF3O3 — CID 83954646

IUPAC4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESCOc1cc(Br)cc(C(O)C(F)(F)F)c1O
InChIInChI=1S/C9H8BrF3O3/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3,8,14-15H,1H3
InChIKeyIWFWGUBBLYWGTC-UHFFFAOYSA-N
MW301.06 g/mol
LogP2.76
Rot. Bonds2

About 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol

4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol (PubChem CID 83954646) has the molecular formula C9H8BrF3O3 and a molecular weight of 301.06 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol
PubChem CID83954646
Molecular FormulaC9H8BrF3O3
Molecular Weight301.06 g/mol
Exact Mass299.96
IUPAC Name4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESCOc1cc(Br)cc(C(O)C(F)(F)F)c1O
InChIInChI=1S/C9H8BrF3O3/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3,8,14-15H,1H3
InChIKeyIWFWGUBBLYWGTC-UHFFFAOYSA-N
XLogP2.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61101686
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
CID 131433064
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanol
CID 65433362
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859243
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The IUPAC name of 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol (CID 83954646) is 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol is COc1cc(Br)cc(C(O)C(F)(F)F)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The InChIKey is IWFWGUBBLYWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O3/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3,8,14-15H,1H3.
What are the key properties of 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol has a molecular weight of 301.06 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol is sourced from PubChem (CID 83954646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).