2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone

C19H15F6NO2 — CID 10135772

IUPAC2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCCC1c1ccccc1Oc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)12-7-9-13(10-8-12)28-16-6-2-1-4-14(16)15-5-3-11-26(15)17(27)19(23,24)25/h1-2,4,6-10,15H,3,5,11H2
InChIKeyVGOVUWOIFIMIQQ-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.72
Rot. Bonds3

About 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 10135772) has the molecular formula C19H15F6NO2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone
PubChem CID10135772
Molecular FormulaC19H15F6NO2
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCCC1c1ccccc1Oc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)12-7-9-13(10-8-12)28-16-6-2-1-4-14(16)15-5-3-11-26(15)17(27)19(23,24)25/h1-2,4,6-10,15H,3,5,11H2
InChIKeyVGOVUWOIFIMIQQ-UHFFFAOYSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid
CID 175099303
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46179247
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305684
2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 171086663
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 67257578
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
cyclobutyl-[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 95290891
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55890319
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 169108803

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone (CID 10135772) is 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone is O=C(N1CCCC1c1ccccc1Oc1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is VGOVUWOIFIMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO2/c20-18(21,22)12-7-9-13(10-8-12)28-16-6-2-1-4-14(16)15-5-3-11-26(15)17(27)19(23,24)25/h1-2,4,6-10,15H,3,5,11H2.
What are the key properties of 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 403.32 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 10135772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).