2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone

C20H20F3NO3 — CID 19935830

IUPAC2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOC1(c2cccc(OCc3ccccc3)c2)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C20H20F3NO3/c1-26-19(10-11-24(14-19)18(25)20(21,22)23)16-8-5-9-17(12-16)27-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3
InChIKeySGTSJDXIBFACED-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.90
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 19935830) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID19935830
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOC1(c2cccc(OCc3ccccc3)c2)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C20H20F3NO3/c1-26-19(10-11-24(14-19)18(25)20(21,22)23)16-8-5-9-17(12-16)27-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3
InChIKeySGTSJDXIBFACED-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 19935830) is 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone is COC1(c2cccc(OCc3ccccc3)c2)CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SGTSJDXIBFACED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-26-19(10-11-24(14-19)18(25)20(21,22)23)16-8-5-9-17(12-16)27-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 379.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-methoxy-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 19935830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).