ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate

C17H20F3NO3 — CID 46947947

IUPACethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3NO3/c1-2-24-16(23)12-6-4-9-21(10-8-12)15(22)13-5-3-7-14(11-13)17(18,19)20/h3,5,7,11-12H,2,4,6,8-10H2,1H3
InChIKeyZILMILXLOOVPNT-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.51
Rot. Bonds3

About ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate

ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate (PubChem CID 46947947) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate
PubChem CID46947947
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3NO3/c1-2-24-16(23)12-6-4-9-21(10-8-12)15(22)13-5-3-7-14(11-13)17(18,19)20/h3,5,7,11-12H,2,4,6,8-10H2,1H3
InChIKeyZILMILXLOOVPNT-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate (CID 46947947) is ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate?
The InChIKey is ZILMILXLOOVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-24-16(23)12-6-4-9-21(10-8-12)15(22)13-5-3-7-14(11-13)17(18,19)20/h3,5,7,11-12H,2,4,6,8-10H2,1H3.
What are the key properties of ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate?
ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate is sourced from PubChem (CID 46947947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).