tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate

C16H23FINO3 — CID 175150532

IUPACtert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(OCCCI)c(F)c1
InChIInChI=1S/C16H23FINO3/c1-16(2,3)22-15(20)19-9-7-12-5-6-14(13(17)11-12)21-10-4-8-18/h5-6,11H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyZBGMCDJHFPWSJG-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate

tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate (PubChem CID 175150532) has the molecular formula C16H23FINO3 and a molecular weight of 423.27 g/mol. Its IUPAC name is tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
PubChem CID175150532
Molecular FormulaC16H23FINO3
Molecular Weight423.27 g/mol
Exact Mass423.07
IUPAC Nametert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(OCCCI)c(F)c1
InChIInChI=1S/C16H23FINO3/c1-16(2,3)22-15(20)19-9-7-12-5-6-14(13(17)11-12)21-10-4-8-18/h5-6,11H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyZBGMCDJHFPWSJG-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate (CID 175150532) is tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(OCCCI)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
The InChIKey is ZBGMCDJHFPWSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FINO3/c1-16(2,3)22-15(20)19-9-7-12-5-6-14(13(17)11-12)21-10-4-8-18/h5-6,11H,4,7-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate has a molecular weight of 423.27 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 175150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).