2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol

C9H9BrF3NO2 — CID 77130561

IUPAC2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
SMILESNC(CO)c1cc(C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C9H9BrF3NO2/c10-6-2-4(9(11,12)13)1-5(8(6)16)7(14)3-15/h1-2,7,15-16H,3,14H2
InChIKeyRESBMGQFWCPQDA-UHFFFAOYSA-N
MW300.07 g/mol
LogP2.17
Rot. Bonds2

About 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol

2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol (PubChem CID 77130561) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
PubChem CID77130561
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Name2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
SMILESNC(CO)c1cc(C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C9H9BrF3NO2/c10-6-2-4(9(11,12)13)1-5(8(6)16)7(14)3-15/h1-2,7,15-16H,3,14H2
InChIKeyRESBMGQFWCPQDA-UHFFFAOYSA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
CID 66515741
2-amino-2-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 117499018
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
CID 66516297
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-ethylphenol
CID 66515348
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(methoxymethyl)phenol
CID 83904365
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-6-fluorophenol
CID 66515526
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol?
The IUPAC name of 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol (CID 77130561) is 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol is NC(CO)c1cc(C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol?
The InChIKey is RESBMGQFWCPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2/c10-6-2-4(9(11,12)13)1-5(8(6)16)7(14)3-15/h1-2,7,15-16H,3,14H2.
What are the key properties of 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol?
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol has a molecular weight of 300.07 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol is sourced from PubChem (CID 77130561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).