1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C12H16F3NO — CID 58790120

IUPAC1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)C#CC1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-11(2,3)7-6-9-5-4-8-16(9)10(17)12(13,14)15/h9H,4-5,8H2,1-3H3
InChIKeyKREJXROCVFIDAG-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.59
Rot. Bonds

About 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58790120) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58790120
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)C#CC1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-11(2,3)7-6-9-5-4-8-16(9)10(17)12(13,14)15/h9H,4-5,8H2,1-3H3
InChIKeyKREJXROCVFIDAG-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 58790120) is 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)C#CC1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KREJXROCVFIDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-11(2,3)7-6-9-5-4-8-16(9)10(17)12(13,14)15/h9H,4-5,8H2,1-3H3.
What are the key properties of 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 247.26 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58790120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).