1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one

C9H12F2N2O — CID 23343229

IUPAC1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one
SMILESCC(C)c1ncc(CC(=O)C(F)F)[nH]1
InChIInChI=1S/C9H12F2N2O/c1-5(2)9-12-4-6(13-9)3-7(14)8(10)11/h4-5,8H,3H2,1-2H3,(H,12,13)
InChIKeyOZELPMSAIJDRAO-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.91
Rot. Bonds4

About 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one

1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one (PubChem CID 23343229) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one
PubChem CID23343229
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one
SMILESCC(C)c1ncc(CC(=O)C(F)F)[nH]1
InChIInChI=1S/C9H12F2N2O/c1-5(2)9-12-4-6(13-9)3-7(14)8(10)11/h4-5,8H,3H2,1-2H3,(H,12,13)
InChIKeyOZELPMSAIJDRAO-UHFFFAOYSA-N
XLogP1.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one (CID 23343229) is 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one is CC(C)c1ncc(CC(=O)C(F)F)[nH]1.
What is the InChIKey of 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one?
The InChIKey is OZELPMSAIJDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-5(2)9-12-4-6(13-9)3-7(14)8(10)11/h4-5,8H,3H2,1-2H3,(H,12,13).
What are the key properties of 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one?
1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one has a molecular weight of 202.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-one is sourced from PubChem (CID 23343229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).