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

C11H10F3NO — CID 20695461

IUPAC2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC(O)(c1ccccc1N)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c1-2-7-10(16,11(12,13)14)8-5-3-4-6-9(8)15/h3-6,16H,15H2,1H3
InChIKeyOUVRCRJMRXDECH-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.04
Rot. Bonds1

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

2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol (PubChem CID 20695461) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol
PubChem CID20695461
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC(O)(c1ccccc1N)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c1-2-7-10(16,11(12,13)14)8-5-3-4-6-9(8)15/h3-6,16H,15H2,1H3
InChIKeyOUVRCRJMRXDECH-UHFFFAOYSA-N
XLogP2.04
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.04
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?
The IUPAC name of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol (CID 20695461) is 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol.
What is the SMILES notation for 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol?
The canonical SMILES for 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol is CC#CC(O)(c1ccccc1N)C(F)(F)F.
What is the InChIKey of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol?
The InChIKey is OUVRCRJMRXDECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-2-7-10(16,11(12,13)14)8-5-3-4-6-9(8)15/h3-6,16H,15H2,1H3.
What are the key properties of 2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol?
2-(2-aminophenyl)-1,1,1-trifluoropent-3-yn-2-ol has a molecular weight of 229.20 g/mol, XLogP of 2.04, 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 is sourced from PubChem (CID 20695461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).