1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol

C10H13ClF2N2O — CID 19074110

IUPAC1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C10H13ClF2N2O/c1-9(2,3)8(16)6-4-14-5-15-7(6)10(11,12)13/h4-5,8,16H,1-3H3
InChIKeyBVLHSIQXSPIKEA-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.84
Rot. Bonds2

About 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol

1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol (PubChem CID 19074110) has the molecular formula C10H13ClF2N2O and a molecular weight of 250.68 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol
PubChem CID19074110
Molecular FormulaC10H13ClF2N2O
Molecular Weight250.68 g/mol
Exact Mass250.07
IUPAC Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C10H13ClF2N2O/c1-9(2,3)8(16)6-4-14-5-15-7(6)10(11,12)13/h4-5,8,16H,1-3H3
InChIKeyBVLHSIQXSPIKEA-UHFFFAOYSA-N
XLogP2.84
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.84
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 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol (CID 19074110) is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)c1cncnc1C(F)(F)Cl.
What is the InChIKey of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is BVLHSIQXSPIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF2N2O/c1-9(2,3)8(16)6-4-14-5-15-7(6)10(11,12)13/h4-5,8,16H,1-3H3.
What are the key properties of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol?
1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 250.68 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 19074110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).