3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine

C18H18F3NO2S — CID 71796435

IUPAC3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)17-8-6-14(7-9-17)13-25(23,24)22-11-10-16(12-22)15-4-2-1-3-5-15/h1-9,16H,10-13H2
InChIKeyKUIIPZNHCOTKDN-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.02
Rot. Bonds4

About 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine

3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine (PubChem CID 71796435) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine
PubChem CID71796435
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)17-8-6-14(7-9-17)13-25(23,24)22-11-10-16(12-22)15-4-2-1-3-5-15/h1-9,16H,10-13H2
InChIKeyKUIIPZNHCOTKDN-UHFFFAOYSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]-N,N-dimethylpiperidine-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
The IUPAC name of 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine (CID 71796435) is 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine.
What is the SMILES notation for 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
The canonical SMILES for 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
The InChIKey is KUIIPZNHCOTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)17-8-6-14(7-9-17)13-25(23,24)22-11-10-16(12-22)15-4-2-1-3-5-15/h1-9,16H,10-13H2.
What are the key properties of 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine has a molecular weight of 369.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine is sourced from PubChem (CID 71796435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).