1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone

C12H15F6NO2 — CID 162578135

IUPAC1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)C1C(CC(F)(F)F)C(CC(F)(F)F)CN1C(C)=O
InChIInChI=1S/C12H15F6NO2/c1-6(20)10-9(4-12(16,17)18)8(3-11(13,14)15)5-19(10)7(2)21/h8-10H,3-5H2,1-2H3
InChIKeySHAKAMGUPJTYEB-UHFFFAOYSA-N
MW319.25 g/mol
LogP2.94
Rot. Bonds3

About 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone

1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone (PubChem CID 162578135) has the molecular formula C12H15F6NO2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone
PubChem CID162578135
Molecular FormulaC12H15F6NO2
Molecular Weight319.25 g/mol
Exact Mass319.10
IUPAC Name1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)C1C(CC(F)(F)F)C(CC(F)(F)F)CN1C(C)=O
InChIInChI=1S/C12H15F6NO2/c1-6(20)10-9(4-12(16,17)18)8(3-11(13,14)15)5-19(10)7(2)21/h8-10H,3-5H2,1-2H3
InChIKeySHAKAMGUPJTYEB-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone (CID 162578135) is 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone is CC(=O)C1C(CC(F)(F)F)C(CC(F)(F)F)CN1C(C)=O.
What is the InChIKey of 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
The InChIKey is SHAKAMGUPJTYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6NO2/c1-6(20)10-9(4-12(16,17)18)8(3-11(13,14)15)5-19(10)7(2)21/h8-10H,3-5H2,1-2H3.
What are the key properties of 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone has a molecular weight of 319.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-3,4-bis(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 162578135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).