3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one

C13H18F3NO — CID 162561841

IUPAC3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one
SMILESCC1CCN(C2=CC(C)(C(F)(F)F)CCC2)C1=O
InChIInChI=1S/C13H18F3NO/c1-9-5-7-17(11(9)18)10-4-3-6-12(2,8-10)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyJMFLTPLAPDGMOT-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.49
Rot. Bonds1

About 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one

3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one (PubChem CID 162561841) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one
PubChem CID162561841
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one
SMILESCC1CCN(C2=CC(C)(C(F)(F)F)CCC2)C1=O
InChIInChI=1S/C13H18F3NO/c1-9-5-7-17(11(9)18)10-4-3-6-12(2,8-10)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyJMFLTPLAPDGMOT-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one?
The IUPAC name of 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one (CID 162561841) is 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one?
The canonical SMILES for 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one is CC1CCN(C2=CC(C)(C(F)(F)F)CCC2)C1=O.
What is the InChIKey of 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one?
The InChIKey is JMFLTPLAPDGMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9-5-7-17(11(9)18)10-4-3-6-12(2,8-10)13(14,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one?
3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one has a molecular weight of 261.29 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-methyl-3-(trifluoromethyl)cyclohexen-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 162561841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).