tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate

C15H27F3INO3 — CID 104969743

IUPACtert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
SMILESCCN(CC(C)(CI)OCCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3INO3/c1-6-20(12(21)23-13(2,3)4)11-14(5,10-19)22-9-7-8-15(16,17)18/h6-11H2,1-5H3
InChIKeyIPWONTUSCDKTMW-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.80
Rot. Bonds8

About tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate

tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate (PubChem CID 104969743) has the molecular formula C15H27F3INO3 and a molecular weight of 453.28 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
PubChem CID104969743
Molecular FormulaC15H27F3INO3
Molecular Weight453.28 g/mol
Exact Mass453.10
IUPAC Nametert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
SMILESCCN(CC(C)(CI)OCCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3INO3/c1-6-20(12(21)23-13(2,3)4)11-14(5,10-19)22-9-7-8-15(16,17)18/h6-11H2,1-5H3
InChIKeyIPWONTUSCDKTMW-UHFFFAOYSA-N
XLogP4.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)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

Related Compounds

tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate
CID 114772357
tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate
CID 114772611
tert-butyl N-ethyl-N-[3-iodo-2-(2-methoxy-2-methylbutoxy)-2-methylpropyl]carbamate
CID 165493556
tert-butyl N-(3-bromo-2-butoxy-2-methylpropyl)-N-ethylcarbamate
CID 114772049
tert-butyl N-(3-bromo-2-hexoxy-2-methylpropyl)-N-ethylcarbamate
CID 104969650
tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate
CID 104969640
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate
CID 165489354
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 102998322
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate (CID 104969743) is tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate is CCN(CC(C)(CI)OCCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
The InChIKey is IPWONTUSCDKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3INO3/c1-6-20(12(21)23-13(2,3)4)11-14(5,10-19)22-9-7-8-15(16,17)18/h6-11H2,1-5H3.
What are the key properties of tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate has a molecular weight of 453.28 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate is sourced from PubChem (CID 104969743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).