3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol

C8H6F3NO — CID 162534472

IUPAC3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol
SMILESOC(=Cc1ccccn1)C(F)(F)F
InChIInChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-6-3-1-2-4-12-6/h1-5,13H
InChIKeyLGRBNXBCJNSOPP-UHFFFAOYSA-N
MW189.14 g/mol
LogP2.54
Rot. Bonds1

About 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol

3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol (PubChem CID 162534472) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol
PubChem CID162534472
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol
SMILESOC(=Cc1ccccn1)C(F)(F)F
InChIInChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-6-3-1-2-4-12-6/h1-5,13H
InChIKeyLGRBNXBCJNSOPP-UHFFFAOYSA-N
XLogP2.54
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol?
The IUPAC name of 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol (CID 162534472) is 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol?
The canonical SMILES for 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol is OC(=Cc1ccccn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol?
The InChIKey is LGRBNXBCJNSOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-6-3-1-2-4-12-6/h1-5,13H.
What are the key properties of 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol?
3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol has a molecular weight of 189.14 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-ol is sourced from PubChem (CID 162534472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).