(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride

C9H10BrClF3NO2 — CID 171208293

IUPAC(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H9BrF3NO2.ClH/c10-6-1-5(8(14)4-15)2-7(3-6)16-9(11,12)13;/h1-3,8,15H,4,14H2;1H/t8-;/m1./s1
InChIKeyCASJEVGTCPMJFK-DDWIOCJRSA-N
MW336.54 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride

(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride (PubChem CID 171208293) has the molecular formula C9H10BrClF3NO2 and a molecular weight of 336.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
PubChem CID171208293
Molecular FormulaC9H10BrClF3NO2
Molecular Weight336.54 g/mol
Exact Mass334.95
IUPAC Name(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H9BrF3NO2.ClH/c10-6-1-5(8(14)4-15)2-7(3-6)16-9(11,12)13;/h1-3,8,15H,4,14H2;1H/t8-;/m1./s1
InChIKeyCASJEVGTCPMJFK-DDWIOCJRSA-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

(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
CID 130177162
(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171227830
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
CID 66516297
(R)-[3-bromo-5-(trifluoromethoxy)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171208272
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171867382
(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208056
2-amino-2-(3-bromo-5-methylsulfanylphenyl)ethanol
CID 84710747
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454398
(2R)-2-amino-2-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]ethanol
CID 66515768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride (CID 171208293) is (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride is Cl.N[C@H](CO)c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is CASJEVGTCPMJFK-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H9BrF3NO2.ClH/c10-6-1-5(8(14)4-15)2-7(3-6)16-9(11,12)13;/h1-3,8,15H,4,14H2;1H/t8-;/m1./s1.
What are the key properties of (2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
(2S)-2-amino-2-[3-bromo-5-(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-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171208293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).