1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C13H13BrF3NO2 — CID 58404604

IUPAC1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)cc1C1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-20-11-3-2-9(14)6-10(11)8-4-5-18(7-8)12(19)13(15,16)17/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGGFJMPPKOGKGEW-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.34
Rot. Bonds2

About 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58404604) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58404604
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)cc1C1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-20-11-3-2-9(14)6-10(11)8-4-5-18(7-8)12(19)13(15,16)17/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGGFJMPPKOGKGEW-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 58404604) is 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(Br)cc1C1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is GGFJMPPKOGKGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-20-11-3-2-9(14)6-10(11)8-4-5-18(7-8)12(19)13(15,16)17/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 352.15 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58404604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).