(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol

C8H9F3N2O — CID 66514091

IUPAC(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol
SMILESNc1c(F)cc(F)c(F)c1[C@H](N)CO
InChIInChI=1S/C8H9F3N2O/c9-3-1-4(10)8(13)6(7(3)11)5(12)2-14/h1,5,14H,2,12-13H2/t5-/m1/s1
InChIKeyXPKWQQKOCGRCNG-RXMQYKEDSA-N
MW206.17 g/mol
LogP0.68
Rot. Bonds2

About (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol

(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol (PubChem CID 66514091) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol
PubChem CID66514091
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol
SMILESNc1c(F)cc(F)c(F)c1[C@H](N)CO
InChIInChI=1S/C8H9F3N2O/c9-3-1-4(10)8(13)6(7(3)11)5(12)2-14/h1,5,14H,2,12-13H2/t5-/m1/s1
InChIKeyXPKWQQKOCGRCNG-RXMQYKEDSA-N
XLogP0.68
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol?
The IUPAC name of (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol (CID 66514091) is (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol?
The canonical SMILES for (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol is Nc1c(F)cc(F)c(F)c1[C@H](N)CO.
What is the InChIKey of (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol?
The InChIKey is XPKWQQKOCGRCNG-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H9F3N2O/c9-3-1-4(10)8(13)6(7(3)11)5(12)2-14/h1,5,14H,2,12-13H2/t5-/m1/s1.
What are the key properties of (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol?
(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol has a molecular weight of 206.17 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol is sourced from PubChem (CID 66514091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).