1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one

C11H19F2NO — CID 90243129

IUPAC1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)CC1CC(C)C
InChIInChI=1S/C11H19F2NO/c1-4-10(15)14-7-11(12,13)6-9(14)5-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyVKALNRWNGYAFSA-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.68
Rot. Bonds3

About 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one

1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 90243129) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one
PubChem CID90243129
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)CC1CC(C)C
InChIInChI=1S/C11H19F2NO/c1-4-10(15)14-7-11(12,13)6-9(14)5-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyVKALNRWNGYAFSA-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one (CID 90243129) is 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(F)(F)CC1CC(C)C.
What is the InChIKey of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VKALNRWNGYAFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-4-10(15)14-7-11(12,13)6-9(14)5-8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one?
1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 219.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90243129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).