2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride

C9H10BrClF3NO — CID 171255621

IUPAC2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
SMILESC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl
InChIInChI=1S/C9H9BrF3NO.ClH/c1-4(14)6-2-5(10)3-7(8(6)15)9(11,12)13;/h2-4,15H,14H2,1H3;1H/t4-;/m0./s1
InChIKeyYIHICVXZNOLXGU-WCCKRBBISA-N
MW320.54 g/mol
LogP3.62
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride

2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255621) has the molecular formula C9H10BrClF3NO and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255621
Molecular FormulaC9H10BrClF3NO
Molecular Weight320.54 g/mol
Exact Mass318.96
IUPAC Name2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
SMILESC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl
InChIInChI=1S/C9H9BrF3NO.ClH/c1-4(14)6-2-5(10)3-7(8(6)15)9(11,12)13;/h2-4,15H,14H2,1H3;1H/t4-;/m0./s1
InChIKeyYIHICVXZNOLXGU-WCCKRBBISA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255670
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
CID 171255666
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171258970
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride
CID 171253771
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
2-[(1R)-1-aminoethyl]-4-bromo-6-methylphenol
CID 130722387
2-(4-aminobutan-2-yl)-4-bromo-6-tert-butylphenol
CID 117483916
4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301895
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256747
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-dibromophenol
CID 130990105
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride (CID 171255621) is 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride is C[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is YIHICVXZNOLXGU-WCCKRBBISA-N. The full InChI is InChI=1S/C9H9BrF3NO.ClH/c1-4(14)6-2-5(10)3-7(8(6)15)9(11,12)13;/h2-4,15H,14H2,1H3;1H/t4-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 320.54 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).