[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C16H18F3NO4 — CID 134016562

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-7-5-12(6-8-13)15(22)23-11-14(21)20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2
InChIKeyRSMGBENRMFGOFJ-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.14
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 134016562) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID134016562
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-7-5-12(6-8-13)15(22)23-11-14(21)20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2
InChIKeyRSMGBENRMFGOFJ-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009454
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 35236311
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(trifluoromethoxy)benzoate
CID 7373550

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 134016562) is [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is RSMGBENRMFGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)24-13-7-5-12(6-8-13)15(22)23-11-14(21)20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 345.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134016562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).