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

C10H11ClF2N2O — CID 19074092

IUPAC1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C10H11ClF2N2O/c1-9(2,3)8(16)6-4-14-5-15-7(6)10(11,12)13/h4-5H,1-3H3
InChIKeyRFGGUKSXCXFTCG-UHFFFAOYSA-N
MW248.66 g/mol
LogP2.99
Rot. Bonds2

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

1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 19074092) has the molecular formula C10H11ClF2N2O and a molecular weight of 248.66 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID19074092
Molecular FormulaC10H11ClF2N2O
Molecular Weight248.66 g/mol
Exact Mass248.05
IUPAC Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C10H11ClF2N2O/c1-9(2,3)8(16)6-4-14-5-15-7(6)10(11,12)13/h4-5H,1-3H3
InChIKeyRFGGUKSXCXFTCG-UHFFFAOYSA-N
XLogP2.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 52.99
H-Bond Donors ≤ 50
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-one?
The IUPAC name of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one (CID 19074092) is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one 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-one?
The InChIKey is RFGGUKSXCXFTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2N2O/c1-9(2,3)8(16)6-4-14-5-15-7(6)10(11,12)13/h4-5H,1-3H3.
What are the key properties of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 248.66 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 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-one is sourced from PubChem (CID 19074092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).