1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol

C9H10ClF3N2O — CID 177012364

IUPAC1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol
SMILESCC(C)c1nc(Cl)ncc1C(O)C(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c1-4(2)6-5(3-14-8(10)15-6)7(16)9(11,12)13/h3-4,7,16H,1-2H3
InChIKeyXDWHNEXPDFLLED-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.85
Rot. Bonds2

About 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol

1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol (PubChem CID 177012364) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol
PubChem CID177012364
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol
SMILESCC(C)c1nc(Cl)ncc1C(O)C(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c1-4(2)6-5(3-14-8(10)15-6)7(16)9(11,12)13/h3-4,7,16H,1-2H3
InChIKeyXDWHNEXPDFLLED-UHFFFAOYSA-N
XLogP2.85
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol 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-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol (CID 177012364) is 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol is CC(C)c1nc(Cl)ncc1C(O)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol?
The InChIKey is XDWHNEXPDFLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c1-4(2)6-5(3-14-8(10)15-6)7(16)9(11,12)13/h3-4,7,16H,1-2H3.
What are the key properties of 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol?
1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol has a molecular weight of 254.64 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-propan-2-ylpyrimidin-5-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 177012364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).