tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate

C26H26F3NO2 — CID 67188113

IUPACtert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H26F3NO2/c1-25(2,3)32-24(31)22-12-10-21(11-13-22)20-8-4-18(5-9-20)16-30-17-19-6-14-23(15-7-19)26(27,28)29/h4-15,30H,16-17H2,1-3H3
InChIKeyLTRDUTNLNZJADZ-UHFFFAOYSA-N
MW441.49 g/mol
LogP6.62
Rot. Bonds6

About tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate

tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate (PubChem CID 67188113) has the molecular formula C26H26F3NO2 and a molecular weight of 441.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
PubChem CID67188113
Molecular FormulaC26H26F3NO2
Molecular Weight441.49 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H26F3NO2/c1-25(2,3)32-24(31)22-12-10-21(11-13-22)20-8-4-18(5-9-20)16-30-17-19-6-14-23(15-7-19)26(27,28)29/h4-15,30H,16-17H2,1-3H3
InChIKeyLTRDUTNLNZJADZ-UHFFFAOYSA-N
XLogP6.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
CID 59643448
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate (CID 67188113) is tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate?
The InChIKey is LTRDUTNLNZJADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2/c1-25(2,3)32-24(31)22-12-10-21(11-13-22)20-8-4-18(5-9-20)16-30-17-19-6-14-23(15-7-19)26(27,28)29/h4-15,30H,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate?
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate has a molecular weight of 441.49 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 67188113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).