(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride

C9H10BrClF3NO2 — CID 171208056

IUPAC(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2.ClH/c10-5-1-2-8(16-9(11,12)13)6(3-5)7(14)4-15;/h1-3,7,15H,4,14H2;1H/t7-;/m1./s1
InChIKeyBBPXLGBHMWPMOB-OGFXRTJISA-N
MW336.54 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride

(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride (PubChem CID 171208056) has the molecular formula C9H10BrClF3NO2 and a molecular weight of 336.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
PubChem CID171208056
Molecular FormulaC9H10BrClF3NO2
Molecular Weight336.54 g/mol
Exact Mass334.95
IUPAC Name(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2.ClH/c10-5-1-2-8(16-9(11,12)13)6(3-5)7(14)4-15;/h1-3,7,15H,4,14H2;1H/t7-;/m1./s1
InChIKeyBBPXLGBHMWPMOB-OGFXRTJISA-N
XLogP2.76
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171227585
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-en-1-amine
CID 171227627
(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
CID 171242353
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(2R)-2-amino-2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanol
CID 66515505
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopropylmethanamine
CID 171227615
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
CID 171227613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride (CID 171208056) is (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride is Cl.N[C@H](CO)c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is BBPXLGBHMWPMOB-OGFXRTJISA-N. The full InChI is InChI=1S/C9H9BrF3NO2.ClH/c10-5-1-2-8(16-9(11,12)13)6(3-5)7(14)4-15;/h1-3,7,15H,4,14H2;1H/t7-;/m1./s1.
What are the key properties of (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride has a molecular weight of 336.54 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).