1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one

C13H23F2NO — CID 58341258

IUPAC1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC(F)(F)CN1C(C)(C)C
InChIInChI=1S/C13H23F2NO/c1-11(2,3)10(17)9-7-13(14,15)8-16(9)12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyHIWGLGCOWKWMKP-UHFFFAOYSA-N
MW247.33 g/mol
LogP3.11
Rot. Bonds1

About 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one

1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341258) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID58341258
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC(F)(F)CN1C(C)(C)C
InChIInChI=1S/C13H23F2NO/c1-11(2,3)10(17)9-7-13(14,15)8-16(9)12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyHIWGLGCOWKWMKP-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one (CID 58341258) is 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CC(F)(F)CN1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HIWGLGCOWKWMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c1-11(2,3)10(17)9-7-13(14,15)8-16(9)12(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 247.33 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).