(3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

C14H18F3NOS — CID 66860712

IUPAC(3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCSC[C@@H](Oc1cccc(C(F)(F)F)c1)[C@H]1CCNC1
InChIInChI=1S/C14H18F3NOS/c1-20-9-13(10-5-6-18-8-10)19-12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10,13,18H,5-6,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyCIFFKRQHYZJVNJ-GXFFZTMASA-N
MW305.37 g/mol
LogP3.43
Rot. Bonds5

About (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

(3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (PubChem CID 66860712) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
PubChem CID66860712
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name(3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCSC[C@@H](Oc1cccc(C(F)(F)F)c1)[C@H]1CCNC1
InChIInChI=1S/C14H18F3NOS/c1-20-9-13(10-5-6-18-8-10)19-12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10,13,18H,5-6,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyCIFFKRQHYZJVNJ-GXFFZTMASA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(1S)-1-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 66890766
(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66859167
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082
2-pyrrolidin-3-yl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117238349
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
N-[3-[[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]phenyl]acetamide
CID 67775535
[3-(trifluoromethyl)phenyl] 3-piperidin-4-ylpropanoate
CID 117125836
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
3-[1-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 105477836

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (CID 66860712) is (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is CSC[C@@H](Oc1cccc(C(F)(F)F)c1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is CIFFKRQHYZJVNJ-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-20-9-13(10-5-6-18-8-10)19-12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10,13,18H,5-6,8-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
(3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 305.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 66860712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).