2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol

C9H9BrF3NO3 — CID 66516297

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
SMILESN[C@H](CO)c1cc(OC(F)(F)F)cc(Br)c1O
InChIInChI=1S/C9H9BrF3NO3/c10-6-2-4(17-9(11,12)13)1-5(8(6)16)7(14)3-15/h1-2,7,15-16H,3,14H2/t7-/m1/s1
InChIKeyZKIPRILJVFUJCX-SSDOTTSWSA-N
MW316.07 g/mol
LogP2.05
Rot. Bonds3

About 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol

2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol (PubChem CID 66516297) has the molecular formula C9H9BrF3NO3 and a molecular weight of 316.07 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
PubChem CID66516297
Molecular FormulaC9H9BrF3NO3
Molecular Weight316.07 g/mol
Exact Mass314.97
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
SMILESN[C@H](CO)c1cc(OC(F)(F)F)cc(Br)c1O
InChIInChI=1S/C9H9BrF3NO3/c10-6-2-4(17-9(11,12)13)1-5(8(6)16)7(14)3-15/h1-2,7,15-16H,3,14H2/t7-/m1/s1
InChIKeyZKIPRILJVFUJCX-SSDOTTSWSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
CID 77130561
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
(2R)-2-amino-2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanol
CID 66515505
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
CID 66515741
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-ethylphenol
CID 66515348
(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208293
(2R)-2-amino-2-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]ethanol
CID 66515768
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(methoxymethyl)phenol
CID 83904365
(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
2-[(1S)-1-amino-2-hydroxyethyl]-6-(trifluoromethoxy)phenol
CID 66514766
(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208056
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol (CID 66516297) is 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol is N[C@H](CO)c1cc(OC(F)(F)F)cc(Br)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol?
The InChIKey is ZKIPRILJVFUJCX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9BrF3NO3/c10-6-2-4(17-9(11,12)13)1-5(8(6)16)7(14)3-15/h1-2,7,15-16H,3,14H2/t7-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol?
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol has a molecular weight of 316.07 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 66516297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).