tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate

C15H21FINO3 — CID 175686691

IUPACtert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1c(F)cccc1I
InChIInChI=1S/C15H21FINO3/c1-15(2,3)21-14(19)18-9-4-5-10-20-13-11(16)7-6-8-12(13)17/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyIXWQFFZGYRHQJQ-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate

tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate (PubChem CID 175686691) has the molecular formula C15H21FINO3 and a molecular weight of 409.24 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
PubChem CID175686691
Molecular FormulaC15H21FINO3
Molecular Weight409.24 g/mol
Exact Mass409.06
IUPAC Nametert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1c(F)cccc1I
InChIInChI=1S/C15H21FINO3/c1-15(2,3)21-14(19)18-9-4-5-10-20-13-11(16)7-6-8-12(13)17/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyIXWQFFZGYRHQJQ-UHFFFAOYSA-N
XLogP4.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
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3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
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tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
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tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate (CID 175686691) is tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1c(F)cccc1I.
What is the InChIKey of tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate?
The InChIKey is IXWQFFZGYRHQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FINO3/c1-15(2,3)21-14(19)18-9-4-5-10-20-13-11(16)7-6-8-12(13)17/h6-8H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate?
tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate has a molecular weight of 409.24 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate is sourced from PubChem (CID 175686691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).