3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one

C7H10F2N2O — CID 130848376

IUPAC3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one
SMILESCC(n1cc[nH]c1=O)C(C)(F)F
InChIInChI=1S/C7H10F2N2O/c1-5(7(2,8)9)11-4-3-10-6(11)12/h3-5H,1-2H3,(H,10,12)
InChIKeyLBJDCUFVOXXTHQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.39
Rot. Bonds2

About 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one

3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one (PubChem CID 130848376) has the molecular formula C7H10F2N2O and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one
PubChem CID130848376
Molecular FormulaC7H10F2N2O
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one
SMILESCC(n1cc[nH]c1=O)C(C)(F)F
InChIInChI=1S/C7H10F2N2O/c1-5(7(2,8)9)11-4-3-10-6(11)12/h3-5H,1-2H3,(H,10,12)
InChIKeyLBJDCUFVOXXTHQ-UHFFFAOYSA-N
XLogP1.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one?
The IUPAC name of 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one (CID 130848376) is 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one.
What is the SMILES notation for 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one?
The canonical SMILES for 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one is CC(n1cc[nH]c1=O)C(C)(F)F.
What is the InChIKey of 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one?
The InChIKey is LBJDCUFVOXXTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2O/c1-5(7(2,8)9)11-4-3-10-6(11)12/h3-5H,1-2H3,(H,10,12).
What are the key properties of 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one?
3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one has a molecular weight of 176.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one is sourced from PubChem (CID 130848376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).