[2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C17H20F3NO3 — CID 3297640

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-7-5-6-13(10-14)11-16(23)24-12-15(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11-12H2
InChIKeyUMEKYAHZDYIIKH-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.19
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 3297640) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID3297640
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-7-5-6-13(10-14)11-16(23)24-12-15(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11-12H2
InChIKeyUMEKYAHZDYIIKH-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 3297640) is [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is UMEKYAHZDYIIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)14-7-5-6-13(10-14)11-16(23)24-12-15(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11-12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 343.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 3297640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).