2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol

C7H6ClF3N2O — CID 86670360

IUPAC2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cnc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c1-6(14,7(9,10)11)4-2-12-5(8)13-3-4/h2-3,14H,1H3
InChIKeyXBGGAPVIXQYECG-UHFFFAOYSA-N
MW226.59 g/mol
LogP1.90
Rot. Bonds1

About 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol

2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 86670360) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.59 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID86670360
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.59 g/mol
Exact Mass226.01
IUPAC Name2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cnc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c1-6(14,7(9,10)11)4-2-12-5(8)13-3-4/h2-3,14H,1H3
InChIKeyXBGGAPVIXQYECG-UHFFFAOYSA-N
XLogP1.90
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol (CID 86670360) is 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol is CC(O)(c1cnc(Cl)nc1)C(F)(F)F.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is XBGGAPVIXQYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c1-6(14,7(9,10)11)4-2-12-5(8)13-3-4/h2-3,14H,1H3.
What are the key properties of 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol?
2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 226.59 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 86670360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).