1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol

C11H8F3NO — CID 14370784

IUPAC1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol
SMILESC#CCn1cc(C(O)C#C)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO/c1-3-5-15-7-8(9(16)4-2)6-10(15)11(12,13)14/h1-2,6-7,9,16H,5H2
InChIKeyWDVUZUBAOITFDQ-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.81
Rot. Bonds2

About 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol

1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol (PubChem CID 14370784) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol
PubChem CID14370784
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol
SMILESC#CCn1cc(C(O)C#C)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO/c1-3-5-15-7-8(9(16)4-2)6-10(15)11(12,13)14/h1-2,6-7,9,16H,5H2
InChIKeyWDVUZUBAOITFDQ-UHFFFAOYSA-N
XLogP1.81
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol (CID 14370784) is 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol is C#CCn1cc(C(O)C#C)cc1C(F)(F)F.
What is the InChIKey of 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol?
The InChIKey is WDVUZUBAOITFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-3-5-15-7-8(9(16)4-2)6-10(15)11(12,13)14/h1-2,6-7,9,16H,5H2.
What are the key properties of 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol?
1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol has a molecular weight of 227.18 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-prop-2-ynyl-5-(trifluoromethyl)pyrrol-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 14370784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).