1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

C12H19F4NO2 — CID 91652691

IUPAC1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCC1CCN(C(=O)CCOCC(F)(F)C(F)F)C1C
InChIInChI=1S/C12H19F4NO2/c1-8-3-5-17(9(8)2)10(18)4-6-19-7-12(15,16)11(13)14/h8-9,11H,3-7H2,1-2H3
InChIKeyQSNNQUMSXXAJPQ-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.55
Rot. Bonds6

About 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (PubChem CID 91652691) has the molecular formula C12H19F4NO2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
PubChem CID91652691
Molecular FormulaC12H19F4NO2
Molecular Weight285.28 g/mol
Exact Mass285.14
IUPAC Name1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCC1CCN(C(=O)CCOCC(F)(F)C(F)F)C1C
InChIInChI=1S/C12H19F4NO2/c1-8-3-5-17(9(8)2)10(18)4-6-19-7-12(15,16)11(13)14/h8-9,11H,3-7H2,1-2H3
InChIKeyQSNNQUMSXXAJPQ-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The IUPAC name of 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (CID 91652691) is 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.
What is the SMILES notation for 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The canonical SMILES for 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is CC1CCN(C(=O)CCOCC(F)(F)C(F)F)C1C.
What is the InChIKey of 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The InChIKey is QSNNQUMSXXAJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F4NO2/c1-8-3-5-17(9(8)2)10(18)4-6-19-7-12(15,16)11(13)14/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one has a molecular weight of 285.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is sourced from PubChem (CID 91652691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).