1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane

C16H21F6NO — CID 142809218

IUPAC1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane
SMILESCC.CC1CCC(=O)N1CC1=C(C(F)(F)F)C=CCC1C(F)(F)F
InChIInChI=1S/C14H15F6NO.C2H6/c1-8-5-6-12(22)21(8)7-9-10(13(15,16)17)3-2-4-11(9)14(18,19)20;1-2/h2-3,8,11H,4-7H2,1H3;1-2H3
InChIKeyYESUIZPFDCKKKV-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.02
Rot. Bonds2

About 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane

1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane (PubChem CID 142809218) has the molecular formula C16H21F6NO and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane.

Molecular Properties

Compound Name1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane
PubChem CID142809218
Molecular FormulaC16H21F6NO
Molecular Weight357.34 g/mol
Exact Mass357.15
IUPAC Name1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane
SMILESCC.CC1CCC(=O)N1CC1=C(C(F)(F)F)C=CCC1C(F)(F)F
InChIInChI=1S/C14H15F6NO.C2H6/c1-8-5-6-12(22)21(8)7-9-10(13(15,16)17)3-2-4-11(9)14(18,19)20;1-2/h2-3,8,11H,4-7H2,1H3;1-2H3
InChIKeyYESUIZPFDCKKKV-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane?
The IUPAC name of 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane (CID 142809218) is 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane.
What is the SMILES notation for 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane?
The canonical SMILES for 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane is CC.CC1CCC(=O)N1CC1=C(C(F)(F)F)C=CCC1C(F)(F)F.
What is the InChIKey of 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane?
The InChIKey is YESUIZPFDCKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO.C2H6/c1-8-5-6-12(22)21(8)7-9-10(13(15,16)17)3-2-4-11(9)14(18,19)20;1-2/h2-3,8,11H,4-7H2,1H3;1-2H3.
What are the key properties of 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane?
1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane has a molecular weight of 357.34 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-methylpyrrolidin-2-one;ethane is sourced from PubChem (CID 142809218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).