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

C12H21F2NO — CID 90045630

IUPAC1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)CC1CC(F)(F)CN1C(=O)C(C)C
InChIInChI=1S/C12H21F2NO/c1-8(2)5-10-6-12(13,14)7-15(10)11(16)9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyJNNXUWAHLPCSFC-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.92
Rot. Bonds3

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

1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 90045630) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID90045630
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)CC1CC(F)(F)CN1C(=O)C(C)C
InChIInChI=1S/C12H21F2NO/c1-8(2)5-10-6-12(13,14)7-15(10)11(16)9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyJNNXUWAHLPCSFC-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.92
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]-2-methylpropan-1-one?
The IUPAC name of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 90045630) is 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)CC1CC(F)(F)CN1C(=O)C(C)C.
What is the InChIKey of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JNNXUWAHLPCSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-8(2)5-10-6-12(13,14)7-15(10)11(16)9(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 233.30 g/mol, XLogP of 2.92, 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]-2-methylpropan-1-one is sourced from PubChem (CID 90045630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).