3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid

C12H9F3N2O2 — CID 170711194

IUPAC3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(C#Cc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-4-16-10(17-9)2-1-7-5-8(6-7)11(18)19/h3-4,7-8H,5-6H2,(H,18,19)
InChIKeyUYNKMZQQFOLUOX-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.96
Rot. Bonds1

About 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid

3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid (PubChem CID 170711194) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid
PubChem CID170711194
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(C#Cc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-4-16-10(17-9)2-1-7-5-8(6-7)11(18)19/h3-4,7-8H,5-6H2,(H,18,19)
InChIKeyUYNKMZQQFOLUOX-UHFFFAOYSA-N
XLogP1.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid (CID 170711194) is 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(C#Cc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid?
The InChIKey is UYNKMZQQFOLUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-4-16-10(17-9)2-1-7-5-8(6-7)11(18)19/h3-4,7-8H,5-6H2,(H,18,19).
What are the key properties of 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid?
3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 170711194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).