(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate

C12H16FIN2O2 — CID 174555482

IUPAC(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cc(F)c(N)c(I)c1
InChIInChI=1S/C12H16FIN2O2/c1-12(2,3)16-11(17)18-6-7-4-8(13)10(15)9(14)5-7/h4-5H,6,15H2,1-3H3,(H,16,17)
InChIKeyCUMVUYSSLFZQFX-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.04
Rot. Bonds2

About (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate

(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate (PubChem CID 174555482) has the molecular formula C12H16FIN2O2 and a molecular weight of 366.17 g/mol. Its IUPAC name is (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate
PubChem CID174555482
Molecular FormulaC12H16FIN2O2
Molecular Weight366.17 g/mol
Exact Mass366.02
IUPAC Name(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cc(F)c(N)c(I)c1
InChIInChI=1S/C12H16FIN2O2/c1-12(2,3)16-11(17)18-6-7-4-8(13)10(15)9(14)5-7/h4-5H,6,15H2,1-3H3,(H,16,17)
InChIKeyCUMVUYSSLFZQFX-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate?
The IUPAC name of (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate (CID 174555482) is (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate.
What is the SMILES notation for (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate?
The canonical SMILES for (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1cc(F)c(N)c(I)c1.
What is the InChIKey of (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate?
The InChIKey is CUMVUYSSLFZQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FIN2O2/c1-12(2,3)16-11(17)18-6-7-4-8(13)10(15)9(14)5-7/h4-5H,6,15H2,1-3H3,(H,16,17).
What are the key properties of (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate?
(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate has a molecular weight of 366.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate is sourced from PubChem (CID 174555482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).