tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate

C24H30F3NO3 — CID 59643448

IUPACtert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H30F3NO3/c1-22(2,3)31-21(29)23(4,5)30-20-12-8-17(9-13-20)14-15-28-16-18-6-10-19(11-7-18)24(25,26)27/h6-13,28H,14-16H2,1-5H3
InChIKeyMAGVSCTWJIXJMH-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate

tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate (PubChem CID 59643448) has the molecular formula C24H30F3NO3 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
PubChem CID59643448
Molecular FormulaC24H30F3NO3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Nametert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H30F3NO3/c1-22(2,3)31-21(29)23(4,5)30-20-12-8-17(9-13-20)14-15-28-16-18-6-10-19(11-7-18)24(25,26)27/h6-13,28H,14-16H2,1-5H3
InChIKeyMAGVSCTWJIXJMH-UHFFFAOYSA-N
XLogP5.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221
tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate
CID 59180294
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 68700218
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate
CID 18766558
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594151
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
6-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68752063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate (CID 59643448) is tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate?
The InChIKey is MAGVSCTWJIXJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO3/c1-22(2,3)31-21(29)23(4,5)30-20-12-8-17(9-13-20)14-15-28-16-18-6-10-19(11-7-18)24(25,26)27/h6-13,28H,14-16H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate has a molecular weight of 437.50 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate is sourced from PubChem (CID 59643448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).