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

C14H18F3NO3S — CID 89478253

IUPAC1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)C[C@H](Oc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)10-13(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
InChIKeyAPIQSGAGFOUDDP-ZDUSSCGKSA-N
MW337.36 g/mol
LogP2.55
Rot. Bonds5

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

1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (PubChem CID 89478253) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
PubChem CID89478253
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)C[C@H](Oc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)10-13(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
InChIKeyAPIQSGAGFOUDDP-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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Related Compounds

[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
CID 2805966
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
(2S)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-piperidin-1-ylpropanamide
CID 71104007
2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 54775908
2-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 16792257
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
N-(1-methylsulfonylpiperidin-3-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 47910347
N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 24946498
N-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]methanesulfonamide
CID 126804629
1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512748
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate
CID 141235202

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (CID 89478253) is 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is CS(=O)(=O)C[C@H](Oc1ccc(C(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of 1-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is APIQSGAGFOUDDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-22(19,20)10-13(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-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
1-[(1S)-2-methylsulfonyl-1-[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-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 89478253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).