ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate

C11H18F3NO3 — CID 65079351

IUPACethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCOCC1
InChIInChI=1S/C11H18F3NO3/c1-2-18-9(16)10(15-8-11(12,13)14)4-3-6-17-7-5-10/h15H,2-8H2,1H3
InChIKeyJUMAMXHOYYEKGH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.64
Rot. Bonds4

About ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate

ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate (PubChem CID 65079351) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
PubChem CID65079351
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCOCC1
InChIInChI=1S/C11H18F3NO3/c1-2-18-9(16)10(15-8-11(12,13)14)4-3-6-17-7-5-10/h15H,2-8H2,1H3
InChIKeyJUMAMXHOYYEKGH-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(oxolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892619
Methyl (oxolan-3-yl)[(2,2,2-trifluoroethyl)amino]acetate
CID 60997520
Methyl 2-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938185
Ethyl 2-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938186
Methyl 2-(ethylamino)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938387
Ethyl 2-(ethylamino)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938388
Methyl 2-methyl-2-(propylamino)-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938591
Ethyl 2-methyl-2-(propylamino)-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938592
Methyl 2-methyl-2-(propan-2-ylamino)-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938794
Ethyl 2-methyl-2-(propan-2-ylamino)-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938795
Methyl 2-(cyclopropylamino)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938996
Ethyl 2-(cyclopropylamino)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 61938997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate (CID 65079351) is ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCCOCC1.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
The InChIKey is JUMAMXHOYYEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-18-9(16)10(15-8-11(12,13)14)4-3-6-17-7-5-10/h15H,2-8H2,1H3.
What are the key properties of ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate is sourced from PubChem (CID 65079351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).