tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate

C13H15F3INO3 — CID 129185814

IUPACtert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(OC(F)(F)F)ccc1I
InChIInChI=1S/C13H15F3INO3/c1-12(2,3)21-11(19)18-7-8-6-9(4-5-10(8)17)20-13(14,15)16/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyGWDSWAWGXRMHGI-UHFFFAOYSA-N
MW417.17 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 129185814) has the molecular formula C13H15F3INO3 and a molecular weight of 417.17 g/mol. Its IUPAC name is tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID129185814
Molecular FormulaC13H15F3INO3
Molecular Weight417.17 g/mol
Exact Mass417.00
IUPAC Nametert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(OC(F)(F)F)ccc1I
InChIInChI=1S/C13H15F3INO3/c1-12(2,3)21-11(19)18-7-8-6-9(4-5-10(8)17)20-13(14,15)16/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyGWDSWAWGXRMHGI-UHFFFAOYSA-N
XLogP4.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170491286
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905165
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate (CID 129185814) is tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(OC(F)(F)F)ccc1I.
What is the InChIKey of tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is GWDSWAWGXRMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3INO3/c1-12(2,3)21-11(19)18-7-8-6-9(4-5-10(8)17)20-13(14,15)16/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 417.17 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 129185814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).