tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate

C22H27F3N2O3 — CID 123384327

IUPACtert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate
SMILESCc1cc(Oc2ccc(N)cc2CCCNC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N2O3/c1-14-10-16(22(23,24)25)13-18(11-14)29-19-8-7-17(26)12-15(19)6-5-9-27-20(28)30-21(2,3)4/h7-8,10-13H,5-6,9,26H2,1-4H3,(H,27,28)
InChIKeyRJBWJGZOYIRSQW-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate

tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate (PubChem CID 123384327) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate
PubChem CID123384327
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate
SMILESCc1cc(Oc2ccc(N)cc2CCCNC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N2O3/c1-14-10-16(22(23,24)25)13-18(11-14)29-19-8-7-17(26)12-15(19)6-5-9-27-20(28)30-21(2,3)4/h7-8,10-13H,5-6,9,26H2,1-4H3,(H,27,28)
InChIKeyRJBWJGZOYIRSQW-UHFFFAOYSA-N
XLogP5.85
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate (CID 123384327) is tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate is Cc1cc(Oc2ccc(N)cc2CCCNC(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate?
The InChIKey is RJBWJGZOYIRSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-14-10-16(22(23,24)25)13-18(11-14)29-19-8-7-17(26)12-15(19)6-5-9-27-20(28)30-21(2,3)4/h7-8,10-13H,5-6,9,26H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate?
tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate is sourced from PubChem (CID 123384327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).