2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile

C21H20FNO3 — CID 152656721

IUPAC2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@@H]2[C@@H](OC(C#N)c3ccc(F)c(Oc4ccccc4)c3)OC[C@@H]21
InChIInChI=1S/C21H20FNO3/c1-21(2)15-12-24-20(19(15)21)26-18(11-23)13-8-9-16(22)17(10-13)25-14-6-4-3-5-7-14/h3-10,15,18-20H,12H2,1-2H3/t15-,18?,19-,20+/m0/s1
InChIKeyZIRHEOGHZVPKQJ-FAXKSRBJSA-N
MW353.39 g/mol
LogP4.83
Rot. Bonds5

About 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile

2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile (PubChem CID 152656721) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
PubChem CID152656721
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@@H]2[C@@H](OC(C#N)c3ccc(F)c(Oc4ccccc4)c3)OC[C@@H]21
InChIInChI=1S/C21H20FNO3/c1-21(2)15-12-24-20(19(15)21)26-18(11-23)13-8-9-16(22)17(10-13)25-14-6-4-3-5-7-14/h3-10,15,18-20H,12H2,1-2H3/t15-,18?,19-,20+/m0/s1
InChIKeyZIRHEOGHZVPKQJ-FAXKSRBJSA-N
XLogP4.83
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
The IUPAC name of 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile (CID 152656721) is 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
The canonical SMILES for 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile is CC1(C)[C@@H]2[C@@H](OC(C#N)c3ccc(F)c(Oc4ccccc4)c3)OC[C@@H]21.
What is the InChIKey of 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
The InChIKey is ZIRHEOGHZVPKQJ-FAXKSRBJSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-21(2)15-12-24-20(19(15)21)26-18(11-23)13-8-9-16(22)17(10-13)25-14-6-4-3-5-7-14/h3-10,15,18-20H,12H2,1-2H3/t15-,18?,19-,20+/m0/s1.
What are the key properties of 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile has a molecular weight of 353.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 152656721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).