ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate

C21H21F3O3 — CID 57344144

IUPACethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCCCC1=C(c2cccc3ccccc23)O[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C21H21F3O3/c1-3-5-13-17-18(16-12-8-10-14-9-6-7-11-15(14)16)27-20(17,21(22,23)24)19(25)26-4-2/h6-12H,3-5,13H2,1-2H3/t20-/m1/s1
InChIKeyDBJSHOZYJHPSFK-HXUWFJFHSA-N
MW378.39 g/mol
LogP5.64
Rot. Bonds6

About ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate

ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate (PubChem CID 57344144) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate
PubChem CID57344144
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Nameethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCCCC1=C(c2cccc3ccccc23)O[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C21H21F3O3/c1-3-5-13-17-18(16-12-8-10-14-9-6-7-11-15(14)16)27-20(17,21(22,23)24)19(25)26-4-2/h6-12H,3-5,13H2,1-2H3/t20-/m1/s1
InChIKeyDBJSHOZYJHPSFK-HXUWFJFHSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate?
The IUPAC name of ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate (CID 57344144) is ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate is CCCCC1=C(c2cccc3ccccc23)O[C@]1(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate?
The InChIKey is DBJSHOZYJHPSFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-3-5-13-17-18(16-12-8-10-14-9-6-7-11-15(14)16)27-20(17,21(22,23)24)19(25)26-4-2/h6-12H,3-5,13H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate?
ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate is sourced from PubChem (CID 57344144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).