(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one

C11H19F2NO — CID 129348696

IUPAC(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
SMILESC[C@@H](CC(F)F)C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C11H19F2NO/c1-8(6-9(12)13)10(15)14-5-4-11(2,3)7-14/h8-9H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyOZMSFVIJEJCXCT-QMMMGPOBSA-N
MW219.28 g/mol
LogP2.54
Rot. Bonds3

About (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one

(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one (PubChem CID 129348696) has the molecular formula C11H19F2NO and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
PubChem CID129348696
Molecular FormulaC11H19F2NO
Molecular Weight219.28 g/mol
Exact Mass219.14
IUPAC Name(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
SMILESC[C@@H](CC(F)F)C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C11H19F2NO/c1-8(6-9(12)13)10(15)14-5-4-11(2,3)7-14/h8-9H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyOZMSFVIJEJCXCT-QMMMGPOBSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one?
The IUPAC name of (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one (CID 129348696) is (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one is C[C@@H](CC(F)F)C(=O)N1CCC(C)(C)C1.
What is the InChIKey of (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one?
The InChIKey is OZMSFVIJEJCXCT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-8(6-9(12)13)10(15)14-5-4-11(2,3)7-14/h8-9H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one?
(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one is sourced from PubChem (CID 129348696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).