methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine

C8H7BrFI2NO2 — CID 159991921

IUPACmethyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
SMILESCOC(=O)Nc1ccc(Br)c(F)c1.II
InChIInChI=1S/C8H7BrFNO2.I2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5;1-2/h2-4H,1H3,(H,11,12);
InChIKeyOHBBQWSDXBPCTP-UHFFFAOYSA-N
MW501.86 g/mol
LogP4.54
Rot. Bonds1

About methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine

methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine (PubChem CID 159991921) has the molecular formula C8H7BrFI2NO2 and a molecular weight of 501.86 g/mol. Its IUPAC name is methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine.

Molecular Properties

Compound Namemethyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
PubChem CID159991921
Molecular FormulaC8H7BrFI2NO2
Molecular Weight501.86 g/mol
Exact Mass500.77
IUPAC Namemethyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
SMILESCOC(=O)Nc1ccc(Br)c(F)c1.II
InChIInChI=1S/C8H7BrFNO2.I2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5;1-2/h2-4H,1H3,(H,11,12);
InChIKeyOHBBQWSDXBPCTP-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
methyl N-(3-fluoro-4-hydroxyphenyl)carbamate
CID 64780328
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
methyl N-(4-amino-3-bromophenyl)carbamate
CID 82861669
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
methyl N-(3-bromo-4-ethylphenyl)carbamate
CID 150278306
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654
N-(4-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114037844
N-(4-bromo-3-fluorophenyl)cyclopropanecarboxamide
CID 65436838

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine?
The IUPAC name of methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine (CID 159991921) is methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine.
What is the SMILES notation for methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine?
The canonical SMILES for methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine is COC(=O)Nc1ccc(Br)c(F)c1.II.
What is the InChIKey of methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine?
The InChIKey is OHBBQWSDXBPCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2.I2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5;1-2/h2-4H,1H3,(H,11,12);.
What are the key properties of methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine?
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine has a molecular weight of 501.86 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine is sourced from PubChem (CID 159991921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).