3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H23F3N2OS — CID 86802309

IUPAC3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCSC1CCCCC1NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H23F3N2OS/c1-2-21-12-6-4-3-5-10(12)18-11-7-8-19(13(11)20)9-14(15,16)17/h10-12,18H,2-9H2,1H3
InChIKeyJFPGAIFIPBSPRP-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.80
Rot. Bonds5

About 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 86802309) has the molecular formula C14H23F3N2OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID86802309
Molecular FormulaC14H23F3N2OS
Molecular Weight324.41 g/mol
Exact Mass324.15
IUPAC Name3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCSC1CCCCC1NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H23F3N2OS/c1-2-21-12-6-4-3-5-10(12)18-11-7-8-19(13(11)20)9-14(15,16)17/h10-12,18H,2-9H2,1H3
InChIKeyJFPGAIFIPBSPRP-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 86802309) is 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CCSC1CCCCC1NC1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is JFPGAIFIPBSPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2OS/c1-2-21-12-6-4-3-5-10(12)18-11-7-8-19(13(11)20)9-14(15,16)17/h10-12,18H,2-9H2,1H3.
What are the key properties of 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 324.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 86802309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).