methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate

C12H15BrFNO2 — CID 58566569

IUPACmethyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate
SMILESCOC(=O)N(c1ccc(F)cc1Br)C(C)(C)C
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)15(11(16)17-4)10-6-5-8(14)7-9(10)13/h5-7H,1-4H3
InChIKeyISXHEJWXROBMHY-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.96
Rot. Bonds1

About methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate

methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate (PubChem CID 58566569) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate.

Molecular Properties

Compound Namemethyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate
PubChem CID58566569
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate
SMILESCOC(=O)N(c1ccc(F)cc1Br)C(C)(C)C
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)15(11(16)17-4)10-6-5-8(14)7-9(10)13/h5-7H,1-4H3
InChIKeyISXHEJWXROBMHY-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate?
The IUPAC name of methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate (CID 58566569) is methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate?
The canonical SMILES for methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate is COC(=O)N(c1ccc(F)cc1Br)C(C)(C)C.
What is the InChIKey of methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate?
The InChIKey is ISXHEJWXROBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,3)15(11(16)17-4)10-6-5-8(14)7-9(10)13/h5-7H,1-4H3.
What are the key properties of methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate?
methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate has a molecular weight of 304.16 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate is sourced from PubChem (CID 58566569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).