2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane

C13H16F3NO — CID 54152877

IUPAC2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane
SMILESCC.CC#CC(O)(c1ccccc1N)C(F)(F)F
InChIInChI=1S/C11H10F3NO.C2H6/c1-2-7-10(16,11(12,13)14)8-5-3-4-6-9(8)15;1-2/h3-6,16H,15H2,1H3;1-2H3
InChIKeyOIYQDTZEOPLHKK-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.07
Rot. Bonds1

About 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane

2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane (PubChem CID 54152877) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane.

Molecular Properties

Compound Name2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane
PubChem CID54152877
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane
SMILESCC.CC#CC(O)(c1ccccc1N)C(F)(F)F
InChIInChI=1S/C11H10F3NO.C2H6/c1-2-7-10(16,11(12,13)14)8-5-3-4-6-9(8)15;1-2/h3-6,16H,15H2,1H3;1-2H3
InChIKeyOIYQDTZEOPLHKK-UHFFFAOYSA-N
XLogP3.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane?
The IUPAC name of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane (CID 54152877) is 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane.
What is the SMILES notation for 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane?
The canonical SMILES for 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane is CC.CC#CC(O)(c1ccccc1N)C(F)(F)F.
What is the InChIKey of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane?
The InChIKey is OIYQDTZEOPLHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO.C2H6/c1-2-7-10(16,11(12,13)14)8-5-3-4-6-9(8)15;1-2/h3-6,16H,15H2,1H3;1-2H3.
What are the key properties of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane?
2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane has a molecular weight of 259.27 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol;ethane is sourced from PubChem (CID 54152877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).