3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C15H12F6N2O — CID 88564322

IUPAC3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)CC[C@@H]2CC(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H12F6N2O/c1-8-11(4-2-9(7-22)13(8)15(19,20)21)23-10(3-5-12(23)24)6-14(16,17)18/h2,4,10H,3,5-6H2,1H3/t10-/m1/s1
InChIKeyJHQDQAGRMGNFTG-SNVBAGLBSA-N
MW350.26 g/mol
LogP4.33
Rot. Bonds2

About 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 88564322) has the molecular formula C15H12F6N2O and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID88564322
Molecular FormulaC15H12F6N2O
Molecular Weight350.26 g/mol
Exact Mass350.09
IUPAC Name3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)CC[C@@H]2CC(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H12F6N2O/c1-8-11(4-2-9(7-22)13(8)15(19,20)21)23-10(3-5-12(23)24)6-14(16,17)18/h2,4,10H,3,5-6H2,1H3/t10-/m1/s1
InChIKeyJHQDQAGRMGNFTG-SNVBAGLBSA-N
XLogP4.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 88564322) is 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1c(N2C(=O)CC[C@@H]2CC(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JHQDQAGRMGNFTG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12F6N2O/c1-8-11(4-2-9(7-22)13(8)15(19,20)21)23-10(3-5-12(23)24)6-14(16,17)18/h2,4,10H,3,5-6H2,1H3/t10-/m1/s1.
What are the key properties of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 350.26 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88564322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).