2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride

C9H11ClF3NO2 — CID 171255504

IUPAC2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
SMILESC[C@H](N)c1cccc(OC(F)(F)F)c1O.Cl
InChIInChI=1S/C9H10F3NO2.ClH/c1-5(13)6-3-2-4-7(8(6)14)15-9(10,11)12;/h2-5,14H,13H2,1H3;1H/t5-;/m0./s1
InChIKeyZIAIJTUXXUXRKF-JEDNCBNOSA-N
MW257.64 g/mol
LogP2.73
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride

2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171255504) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171255504
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
SMILESC[C@H](N)c1cccc(OC(F)(F)F)c1O.Cl
InChIInChI=1S/C9H10F3NO2.ClH/c1-5(13)6-3-2-4-7(8(6)14)15-9(10,11)12;/h2-5,14H,13H2,1H3;1H/t5-;/m0./s1
InChIKeyZIAIJTUXXUXRKF-JEDNCBNOSA-N
XLogP2.73
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171258866
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
2-[(1S)-1-amino-2-hydroxyethyl]-6-(trifluoromethoxy)phenol
CID 66514766
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
CID 171255546
2-[(S)-amino(cyclobutyl)methyl]-6-(trifluoromethoxy)phenol
CID 171255529
3-amino-3-[2-hydroxy-3-(trifluoromethoxy)phenyl]propanamide
CID 170876399
2-fluoro-6-(trifluoromethoxy)phenol
CID 68960936
1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
CID 139966129
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171299347
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249788
[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid
CID 172837844

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride (CID 171255504) is 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride is C[C@H](N)c1cccc(OC(F)(F)F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is ZIAIJTUXXUXRKF-JEDNCBNOSA-N. The full InChI is InChI=1S/C9H10F3NO2.ClH/c1-5(13)6-3-2-4-7(8(6)14)15-9(10,11)12;/h2-5,14H,13H2,1H3;1H/t5-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 257.64 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171255504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).