1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one

C17H13BrF3NO3 — CID 139544152

IUPAC1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one
SMILESO=C1C(Oc2cccc(OC(F)(F)F)c2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C17H13BrF3NO3/c18-11-4-6-12(7-5-11)22-9-8-15(16(22)23)24-13-2-1-3-14(10-13)25-17(19,20)21/h1-7,10,15H,8-9H2
InChIKeyFKEWNOPGZBGNHG-UHFFFAOYSA-N
MW416.19 g/mol
LogP4.53
Rot. Bonds4

About 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one

1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one (PubChem CID 139544152) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one
PubChem CID139544152
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one
SMILESO=C1C(Oc2cccc(OC(F)(F)F)c2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C17H13BrF3NO3/c18-11-4-6-12(7-5-11)22-9-8-15(16(22)23)24-13-2-1-3-14(10-13)25-17(19,20)21/h1-7,10,15H,8-9H2
InChIKeyFKEWNOPGZBGNHG-UHFFFAOYSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one
CID 163502250
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
(3R)-3-(4-hydroxypiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 95904468
1-(4-bromophenyl)-3-methoxypyrrolidin-2-one
CID 138567201
(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one
CID 122515775
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
N'-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxythiophene-3-carboximidamide
CID 132970325
4-[2-oxo-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465808
N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-N-phenylformamide
CID 87780735
(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate
CID 162100444
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
1-(4-bromophenyl)-3-(3-methoxyanilino)pyrrolidin-2-one
CID 122515859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one (CID 139544152) is 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one is O=C1C(Oc2cccc(OC(F)(F)F)c2)CCN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one?
The InChIKey is FKEWNOPGZBGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c18-11-4-6-12(7-5-11)22-9-8-15(16(22)23)24-13-2-1-3-14(10-13)25-17(19,20)21/h1-7,10,15H,8-9H2.
What are the key properties of 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one?
1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one has a molecular weight of 416.19 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one is sourced from PubChem (CID 139544152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).