1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

C14H18F3NO3S — CID 89478254

IUPAC1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)[C@@H](CN1CCCC1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)13(10-18-8-2-3-9-18)21-12-6-4-11(5-7-12)14(15,16)17/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyQHIBGWCMWIJOPW-ZDUSSCGKSA-N
MW337.36 g/mol
LogP2.55
Rot. Bonds5

About 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (PubChem CID 89478254) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
PubChem CID89478254
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)[C@@H](CN1CCCC1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)13(10-18-8-2-3-9-18)21-12-6-4-11(5-7-12)14(15,16)17/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyQHIBGWCMWIJOPW-ZDUSSCGKSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (CID 89478254) is 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is CS(=O)(=O)[C@@H](CN1CCCC1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is QHIBGWCMWIJOPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-22(19,20)13(10-18-8-2-3-9-18)21-12-6-4-11(5-7-12)14(15,16)17/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 337.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylsulfonyl-2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 89478254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).