1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C19H17F6NOS — CID 143688899

IUPAC1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1cccc(SC(F)(F)F)c1.O=C1CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO.C8H7F3S/c12-11(13,14)8-3-5-9(6-4-8)15-7-1-2-10(15)16;1-6-3-2-4-7(5-6)12-8(9,10)11/h3-6H,1-2,7H2;2-5H,1H3
InChIKeyQJPLQTCDGMOXSG-UHFFFAOYSA-N
MW421.41 g/mol
LogP6.44
Rot. Bonds2

About 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 143688899) has the molecular formula C19H17F6NOS and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID143688899
Molecular FormulaC19H17F6NOS
Molecular Weight421.41 g/mol
Exact Mass421.09
IUPAC Name1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1cccc(SC(F)(F)F)c1.O=C1CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO.C8H7F3S/c12-11(13,14)8-3-5-9(6-4-8)15-7-1-2-10(15)16;1-6-3-2-4-7(5-6)12-8(9,10)11/h3-6H,1-2,7H2;2-5H,1H3
InChIKeyQJPLQTCDGMOXSG-UHFFFAOYSA-N
XLogP6.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 143688899) is 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1cccc(SC(F)(F)F)c1.O=C1CCCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is QJPLQTCDGMOXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO.C8H7F3S/c12-11(13,14)8-3-5-9(6-4-8)15-7-1-2-10(15)16;1-6-3-2-4-7(5-6)12-8(9,10)11/h3-6H,1-2,7H2;2-5H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 421.41 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 143688899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).