tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate

C16H18FIN2O3 — CID 107240771

IUPACtert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccc(I)o1
InChIInChI=1S/C16H18FIN2O3/c1-16(2,3)23-15(21)20-12-6-4-10(17)8-13(12)19-9-11-5-7-14(18)22-11/h4-8,19H,9H2,1-3H3,(H,20,21)
InChIKeyCIIAIFXWRIJXLY-UHFFFAOYSA-N
MW432.23 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate

tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate (PubChem CID 107240771) has the molecular formula C16H18FIN2O3 and a molecular weight of 432.23 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
PubChem CID107240771
Molecular FormulaC16H18FIN2O3
Molecular Weight432.23 g/mol
Exact Mass432.03
IUPAC Nametert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccc(I)o1
InChIInChI=1S/C16H18FIN2O3/c1-16(2,3)23-15(21)20-12-6-4-10(17)8-13(12)19-9-11-5-7-14(18)22-11/h4-8,19H,9H2,1-3H3,(H,20,21)
InChIKeyCIIAIFXWRIJXLY-UHFFFAOYSA-N
XLogP4.98
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate (CID 107240771) is tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccc(I)o1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate?
The InChIKey is CIIAIFXWRIJXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FIN2O3/c1-16(2,3)23-15(21)20-12-6-4-10(17)8-13(12)19-9-11-5-7-14(18)22-11/h4-8,19H,9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate?
tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate has a molecular weight of 432.23 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107240771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).