ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate

C15H21F3N2O2 — CID 102430629

IUPACethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1cccc1C1(C(F)(F)F)CCCCCN1
InChIInChI=1S/C15H21F3N2O2/c1-2-22-13(21)11-20-10-6-7-12(20)14(15(16,17)18)8-4-3-5-9-19-14/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyOWEFSUUGZXWGKN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate

ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate (PubChem CID 102430629) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate
PubChem CID102430629
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Nameethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1cccc1C1(C(F)(F)F)CCCCCN1
InChIInChI=1S/C15H21F3N2O2/c1-2-22-13(21)11-20-10-6-7-12(20)14(15(16,17)18)8-4-3-5-9-19-14/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyOWEFSUUGZXWGKN-UHFFFAOYSA-N
XLogP2.97
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate (CID 102430629) is ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate is CCOC(=O)Cn1cccc1C1(C(F)(F)F)CCCCCN1.
What is the InChIKey of ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate?
The InChIKey is OWEFSUUGZXWGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-2-22-13(21)11-20-10-6-7-12(20)14(15(16,17)18)8-4-3-5-9-19-14/h6-7,10,19H,2-5,8-9,11H2,1H3.
What are the key properties of ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate?
ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate has a molecular weight of 318.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate is sourced from PubChem (CID 102430629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).