4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol

C8H8F3NO3 — CID 130059147

IUPAC4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
SMILESNC(c1ccc(O)c(O)c1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)7(12)3-1-2-4(13)6(15)5(3)14/h1-2,7,13-15H,12H2
InChIKeyWNPLWQYGTVKQEK-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.37
Rot. Bonds1

About 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol

4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol (PubChem CID 130059147) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
PubChem CID130059147
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
SMILESNC(c1ccc(O)c(O)c1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)7(12)3-1-2-4(13)6(15)5(3)14/h1-2,7,13-15H,12H2
InChIKeyWNPLWQYGTVKQEK-UHFFFAOYSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
CID 131542064
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
CID 66512553
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
CID 171245844
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol?
The IUPAC name of 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol (CID 130059147) is 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol is NC(c1ccc(O)c(O)c1O)C(F)(F)F.
What is the InChIKey of 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol?
The InChIKey is WNPLWQYGTVKQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)7(12)3-1-2-4(13)6(15)5(3)14/h1-2,7,13-15H,12H2.
What are the key properties of 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol?
4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol has a molecular weight of 223.15 g/mol, XLogP of 1.37, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol is sourced from PubChem (CID 130059147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).