4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol

C10H8F3NO — CID 166099883

IUPAC4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
SMILESNC#CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(15,6-7-14)8-4-2-1-3-5-8/h1-5,15H,14H2
InChIKeyNQVGGLICQAJAHE-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.36
Rot. Bonds1

About 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol

4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol (PubChem CID 166099883) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
PubChem CID166099883
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
SMILESNC#CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(15,6-7-14)8-4-2-1-3-5-8/h1-5,15H,14H2
InChIKeyNQVGGLICQAJAHE-UHFFFAOYSA-N
XLogP1.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol (CID 166099883) is 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol is NC#CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
The InChIKey is NQVGGLICQAJAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)9(15,6-7-14)8-4-2-1-3-5-8/h1-5,15H,14H2.
What are the key properties of 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol has a molecular weight of 215.17 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 166099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).