ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate

C17H22F3NO3 — CID 118177359

IUPACethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(CNCc2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C17H22F3NO3/c1-2-24-15(22)16(7-9-23-10-8-16)12-21-11-13-3-5-14(6-4-13)17(18,19)20/h3-6,21H,2,7-12H2,1H3
InChIKeyLQYIZCRNESQLOW-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.15
Rot. Bonds6

About ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate

ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate (PubChem CID 118177359) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate
PubChem CID118177359
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nameethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(CNCc2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C17H22F3NO3/c1-2-24-15(22)16(7-9-23-10-8-16)12-21-11-13-3-5-14(6-4-13)17(18,19)20/h3-6,21H,2,7-12H2,1H3
InChIKeyLQYIZCRNESQLOW-UHFFFAOYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate (CID 118177359) is ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate is CCOC(=O)C1(CNCc2ccc(C(F)(F)F)cc2)CCOCC1.
What is the InChIKey of ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate?
The InChIKey is LQYIZCRNESQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-2-24-15(22)16(7-9-23-10-8-16)12-21-11-13-3-5-14(6-4-13)17(18,19)20/h3-6,21H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate?
ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate is sourced from PubChem (CID 118177359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).