(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

C16H22F3NO2 — CID 66859167

IUPAC(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCC(C)OC[C@H](Oc1cccc(C(F)(F)F)c1)[C@H]1CCNC1
InChIInChI=1S/C16H22F3NO2/c1-11(2)21-10-15(12-6-7-20-9-12)22-14-5-3-4-13(8-14)16(17,18)19/h3-5,8,11-12,15,20H,6-7,9-10H2,1-2H3/t12-,15-/m0/s1
InChIKeySBFLJCKFLPTCOQ-WFASDCNBSA-N
MW317.35 g/mol
LogP3.49
Rot. Bonds6

About (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (PubChem CID 66859167) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
PubChem CID66859167
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCC(C)OC[C@H](Oc1cccc(C(F)(F)F)c1)[C@H]1CCNC1
InChIInChI=1S/C16H22F3NO2/c1-11(2)21-10-15(12-6-7-20-9-12)22-14-5-3-4-13(8-14)16(17,18)19/h3-5,8,11-12,15,20H,6-7,9-10H2,1-2H3/t12-,15-/m0/s1
InChIKeySBFLJCKFLPTCOQ-WFASDCNBSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.49
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-[(1S)-2-methylsulfanyl-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66860712
2-pyrrolidin-3-yl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117238349
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)-2-propan-2-yloxyethyl]pyrrolidine
CID 66860095
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082
(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
3-[1-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 105477836
(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-[(1S)-1-(3-fluorophenoxy)-2-methylpropyl]pyrrolidine
CID 66848319
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (CID 66859167) is (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is CC(C)OC[C@H](Oc1cccc(C(F)(F)F)c1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is SBFLJCKFLPTCOQ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-11(2)21-10-15(12-6-7-20-9-12)22-14-5-3-4-13(8-14)16(17,18)19/h3-5,8,11-12,15,20H,6-7,9-10H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
(3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 317.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-2-propan-2-yloxy-1-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 66859167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).