2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid

C21H19F4NO3 — CID 139461774

IUPAC2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid
SMILESO=C(O)CN1CC2(Cc3ccc(OCc4c(F)cccc4C(F)(F)F)cc3C2)C1
InChIInChI=1S/C21H19F4NO3/c22-18-3-1-2-17(21(23,24)25)16(18)10-29-15-5-4-13-7-20(8-14(13)6-15)11-26(12-20)9-19(27)28/h1-6H,7-12H2,(H,27,28)
InChIKeyOERFSBKEYCRAHW-UHFFFAOYSA-N
MW409.38 g/mol
LogP3.91
Rot. Bonds5

About 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid

2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid (PubChem CID 139461774) has the molecular formula C21H19F4NO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid
PubChem CID139461774
Molecular FormulaC21H19F4NO3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid
SMILESO=C(O)CN1CC2(Cc3ccc(OCc4c(F)cccc4C(F)(F)F)cc3C2)C1
InChIInChI=1S/C21H19F4NO3/c22-18-3-1-2-17(21(23,24)25)16(18)10-29-15-5-4-13-7-20(8-14(13)6-15)11-26(12-20)9-19(27)28/h1-6H,7-12H2,(H,27,28)
InChIKeyOERFSBKEYCRAHW-UHFFFAOYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?
The IUPAC name of 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid (CID 139461774) is 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid is O=C(O)CN1CC2(Cc3ccc(OCc4c(F)cccc4C(F)(F)F)cc3C2)C1.
What is the InChIKey of 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?
The InChIKey is OERFSBKEYCRAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO3/c22-18-3-1-2-17(21(23,24)25)16(18)10-29-15-5-4-13-7-20(8-14(13)6-15)11-26(12-20)9-19(27)28/h1-6H,7-12H2,(H,27,28).
What are the key properties of 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?
2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid has a molecular weight of 409.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid is sourced from PubChem (CID 139461774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).