3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate

C16H16F3O4- — CID 170686106

IUPAC3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate
SMILESCCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CCC1O2
InChIInChI=1S/C16H17F3O4/c1-2-15(8-10-4-6-13(15)22-10)23-12-7-9(14(20)21)3-5-11(12)16(17,18)19/h3,5,7,10,13H,2,4,6,8H2,1H3,(H,20,21)/p-1
InChIKeyKUQJEXFTYCLYPN-UHFFFAOYSA-M
MW329.29 g/mol
LogP2.55
Rot. Bonds4

About 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate

3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686106) has the molecular formula C16H16F3O4- and a molecular weight of 329.29 g/mol. Its IUPAC name is 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate
PubChem CID170686106
Molecular FormulaC16H16F3O4-
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate
SMILESCCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CCC1O2
InChIInChI=1S/C16H17F3O4/c1-2-15(8-10-4-6-13(15)22-10)23-12-7-9(14(20)21)3-5-11(12)16(17,18)19/h3,5,7,10,13H,2,4,6,8H2,1H3,(H,20,21)/p-1
InChIKeyKUQJEXFTYCLYPN-UHFFFAOYSA-M
XLogP2.55
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate (CID 170686106) is 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate is CCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CCC1O2.
What is the InChIKey of 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate?
The InChIKey is KUQJEXFTYCLYPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17F3O4/c1-2-15(8-10-4-6-13(15)22-10)23-12-7-9(14(20)21)3-5-11(12)16(17,18)19/h3,5,7,10,13H,2,4,6,8H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate?
3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate has a molecular weight of 329.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).