2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate

C20H15F3O3 — CID 1011983

IUPAC2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate
SMILESO=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1
InChIInChI=1S/C20H15F3O3/c21-20(22,23)13-26-19(24)17-7-3-4-14(10-17)12-25-18-9-8-15-5-1-2-6-16(15)11-18/h1-11H,12-13H2
InChIKeyCLUPORXXUBNDNO-UHFFFAOYSA-N
MW360.33 g/mol
LogP5.14
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate

2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate (PubChem CID 1011983) has the molecular formula C20H15F3O3 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate
PubChem CID1011983
Molecular FormulaC20H15F3O3
Molecular Weight360.33 g/mol
Exact Mass360.10
IUPAC Name2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate
SMILESO=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1
InChIInChI=1S/C20H15F3O3/c21-20(22,23)13-26-19(24)17-7-3-4-14(10-17)12-25-18-9-8-15-5-1-2-6-16(15)11-18/h1-11H,12-13H2
InChIKeyCLUPORXXUBNDNO-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate (CID 1011983) is 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate is O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate?
The InChIKey is CLUPORXXUBNDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O3/c21-20(22,23)13-26-19(24)17-7-3-4-14(10-17)12-25-18-9-8-15-5-1-2-6-16(15)11-18/h1-11H,12-13H2.
What are the key properties of 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate?
2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate has a molecular weight of 360.33 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(naphthalen-2-yloxymethyl)benzoate is sourced from PubChem (CID 1011983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).