2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol

C8H9ClF2N2O — CID 19074091

IUPAC2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol
SMILESCC(C)(O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O/c1-7(2,14)5-3-12-4-13-6(5)8(9,10)11/h3-4,14H,1-2H3
InChIKeyIMUDTKCXJXECKU-UHFFFAOYSA-N
MW222.62 g/mol
LogP1.99
Rot. Bonds2

About 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol

2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol (PubChem CID 19074091) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol
PubChem CID19074091
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol
SMILESCC(C)(O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O/c1-7(2,14)5-3-12-4-13-6(5)8(9,10)11/h3-4,14H,1-2H3
InChIKeyIMUDTKCXJXECKU-UHFFFAOYSA-N
XLogP1.99
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol (CID 19074091) is 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol is CC(C)(O)c1cncnc1C(F)(F)Cl.
What is the InChIKey of 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol?
The InChIKey is IMUDTKCXJXECKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c1-7(2,14)5-3-12-4-13-6(5)8(9,10)11/h3-4,14H,1-2H3.
What are the key properties of 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol?
2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 222.62 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 19074091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).