2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide

C16H18F3NO3 — CID 167854652

IUPAC2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)ccc1OCC12CCC(CC1)OC2
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)10-1-2-13(12(7-10)14(20)21)23-9-15-5-3-11(4-6-15)22-8-15/h1-2,7,11H,3-6,8-9H2,(H2,20,21)
InChIKeyHZGYTOBEOWQUNB-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.14
Rot. Bonds4

About 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide

2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide (PubChem CID 167854652) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide
PubChem CID167854652
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)ccc1OCC12CCC(CC1)OC2
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)10-1-2-13(12(7-10)14(20)21)23-9-15-5-3-11(4-6-15)22-8-15/h1-2,7,11H,3-6,8-9H2,(H2,20,21)
InChIKeyHZGYTOBEOWQUNB-UHFFFAOYSA-N
XLogP3.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide (CID 167854652) is 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide is NC(=O)c1cc(C(F)(F)F)ccc1OCC12CCC(CC1)OC2.
What is the InChIKey of 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is HZGYTOBEOWQUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)10-1-2-13(12(7-10)14(20)21)23-9-15-5-3-11(4-6-15)22-8-15/h1-2,7,11H,3-6,8-9H2,(H2,20,21).
What are the key properties of 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide?
2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 329.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167854652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).