3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C16H18F3NO3 — CID 136570627

IUPAC3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCCCCC3C(F)(F)F)c21
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-7-2-1-3-8-20(13)15(22)10-9-23-12-6-4-5-11(21)14(10)12/h9,13H,1-8H2
InChIKeyJEHALUWNYSHYEL-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.75
Rot. Bonds1

About 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 136570627) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID136570627
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCCCCC3C(F)(F)F)c21
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-7-2-1-3-8-20(13)15(22)10-9-23-12-6-4-5-11(21)14(10)12/h9,13H,1-8H2
InChIKeyJEHALUWNYSHYEL-UHFFFAOYSA-N
XLogP3.75
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 136570627) is 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(C(=O)N3CCCCCC3C(F)(F)F)c21.
What is the InChIKey of 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is JEHALUWNYSHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)13-7-2-1-3-8-20(13)15(22)10-9-23-12-6-4-5-11(21)14(10)12/h9,13H,1-8H2.
What are the key properties of 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 329.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 136570627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).