2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride

C8H9ClF3NO3 — CID 171252076

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.N[C@@H](c1c(O)cc(O)cc1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3.ClH/c9-8(10,11)7(12)6-4(14)1-3(13)2-5(6)15;/h1-2,7,13-15H,12H2;1H/t7-;/m0./s1
InChIKeyQESJTXGTDGJFNZ-FJXQXJEOSA-N
MW259.61 g/mol
LogP1.79
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride

2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171252076) has the molecular formula C8H9ClF3NO3 and a molecular weight of 259.61 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
PubChem CID171252076
Molecular FormulaC8H9ClF3NO3
Molecular Weight259.61 g/mol
Exact Mass259.02
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.N[C@@H](c1c(O)cc(O)cc1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3.ClH/c9-8(10,11)7(12)6-4(14)1-3(13)2-5(6)15;/h1-2,7,13-15H,12H2;1H/t7-;/m0./s1
InChIKeyQESJTXGTDGJFNZ-FJXQXJEOSA-N
XLogP1.79
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
CID 66510899
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
CID 66511972
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol
CID 66511614
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
CID 171236660
4-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 138107889
3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 171238998
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride (CID 171252076) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride is Cl.N[C@@H](c1c(O)cc(O)cc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is QESJTXGTDGJFNZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H8F3NO3.ClH/c9-8(10,11)7(12)6-4(14)1-3(13)2-5(6)15;/h1-2,7,13-15H,12H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 259.61 g/mol, XLogP of 1.79, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171252076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).