tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate

C15H19BrF3NO3 — CID 90810414

IUPACtert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H19BrF3NO3/c1-14(2,3)23-13(21)20-7-4-8-22-12-9-10(15(17,18)19)5-6-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyIJROSNWYOKKKJJ-UHFFFAOYSA-N
MW398.22 g/mol
LogP4.76
Rot. Bonds5

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

tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate (PubChem CID 90810414) has the molecular formula C15H19BrF3NO3 and a molecular weight of 398.22 g/mol. Its IUPAC name is tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate
PubChem CID90810414
Molecular FormulaC15H19BrF3NO3
Molecular Weight398.22 g/mol
Exact Mass397.05
IUPAC Nametert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H19BrF3NO3/c1-14(2,3)23-13(21)20-7-4-8-22-12-9-10(15(17,18)19)5-6-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyIJROSNWYOKKKJJ-UHFFFAOYSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate (CID 90810414) is tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate?
The InChIKey is IJROSNWYOKKKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO3/c1-14(2,3)23-13(21)20-7-4-8-22-12-9-10(15(17,18)19)5-6-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate has a molecular weight of 398.22 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 90810414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).