2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one

C12H18F3NO — CID 79549573

IUPAC2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CC(F)(F)F
InChIInChI=1S/C12H18F3NO/c13-12(14,15)8-16-7-3-5-10(16)9-4-1-2-6-11(9)17/h9-10H,1-8H2
InChIKeyZBVZWGGUJGYNLG-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.77
Rot. Bonds2

About 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79549573) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79549573
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CC(F)(F)F
InChIInChI=1S/C12H18F3NO/c13-12(14,15)8-16-7-3-5-10(16)9-4-1-2-6-11(9)17/h9-10H,1-8H2
InChIKeyZBVZWGGUJGYNLG-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 79549573) is 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1CC(F)(F)F.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is ZBVZWGGUJGYNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-12(14,15)8-16-7-3-5-10(16)9-4-1-2-6-11(9)17/h9-10H,1-8H2.
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 249.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79549573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).