tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline

C17H18Cl2I2N2O2 — CID 162105379

IUPACtert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
SMILESCC(C)(C)OC(=O)Nc1ccc(I)c(Cl)c1.Nc1ccc(I)c(Cl)c1
InChIInChI=1S/C11H13ClINO2.C6H5ClIN/c1-11(2,3)16-10(15)14-7-4-5-9(13)8(12)6-7;7-5-3-4(9)1-2-6(5)8/h4-6H,1-3H3,(H,14,15);1-3H,9H2
InChIKeyZFLAGQMYKHCSMI-UHFFFAOYSA-N
MW607.06 g/mol
LogP6.82
Rot. Bonds1

About tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline

tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline (PubChem CID 162105379) has the molecular formula C17H18Cl2I2N2O2 and a molecular weight of 607.06 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
PubChem CID162105379
Molecular FormulaC17H18Cl2I2N2O2
Molecular Weight607.06 g/mol
Exact Mass605.88
IUPAC Nametert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
SMILESCC(C)(C)OC(=O)Nc1ccc(I)c(Cl)c1.Nc1ccc(I)c(Cl)c1
InChIInChI=1S/C11H13ClINO2.C6H5ClIN/c1-11(2,3)16-10(15)14-7-4-5-9(13)8(12)6-7;7-5-3-4(9)1-2-6(5)8/h4-6H,1-3H3,(H,14,15);1-3H,9H2
InChIKeyZFLAGQMYKHCSMI-UHFFFAOYSA-N
XLogP6.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 56.82
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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Related Compounds

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CID 69161019
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tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
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4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
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tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
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tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282
tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline?
The IUPAC name of tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline (CID 162105379) is tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline.
What is the SMILES notation for tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline?
The canonical SMILES for tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline is CC(C)(C)OC(=O)Nc1ccc(I)c(Cl)c1.Nc1ccc(I)c(Cl)c1.
What is the InChIKey of tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline?
The InChIKey is ZFLAGQMYKHCSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClINO2.C6H5ClIN/c1-11(2,3)16-10(15)14-7-4-5-9(13)8(12)6-7;7-5-3-4(9)1-2-6(5)8/h4-6H,1-3H3,(H,14,15);1-3H,9H2.
What are the key properties of tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline?
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline has a molecular weight of 607.06 g/mol, XLogP of 6.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline is sourced from PubChem (CID 162105379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).