tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate

C18H28F3N3O4 — CID 102530973

IUPACtert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCNc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C18H28F3N3O4/c1-17(2,3)28-16(25)24-7-9-27-11-10-26-8-6-23-15-5-4-13(22)12-14(15)18(19,20)21/h4-5,12,23H,6-11,22H2,1-3H3,(H,24,25)
InChIKeyGYVWJXDTSJPEQB-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.26
Rot. Bonds10

About tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 102530973) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID102530973
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Nametert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCNc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C18H28F3N3O4/c1-17(2,3)28-16(25)24-7-9-27-11-10-26-8-6-23-15-5-4-13(22)12-14(15)18(19,20)21/h4-5,12,23H,6-11,22H2,1-3H3,(H,24,25)
InChIKeyGYVWJXDTSJPEQB-UHFFFAOYSA-N
XLogP3.26
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethanol
CID 14793683
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
N-[2-[4-amino-2-(trifluoromethyl)anilino]ethyl]acetamide
CID 54935805
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
methyl 2-[4-amino-2-(trifluoromethyl)anilino]acetate
CID 54935472
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,4-bis(trifluoromethyl)aniline
CID 135259065
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
CID 167066827
6-[4-amino-2-(trifluoromethyl)anilino]hexan-1-ol
CID 107843932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate (CID 102530973) is tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is GYVWJXDTSJPEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O4/c1-17(2,3)28-16(25)24-7-9-27-11-10-26-8-6-23-15-5-4-13(22)12-14(15)18(19,20)21/h4-5,12,23H,6-11,22H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 407.43 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 102530973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).