tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate

C12H15BrFNO2 — CID 53432589

IUPACtert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyDTYUGOHKMHFOMT-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate

tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate (PubChem CID 53432589) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
PubChem CID53432589
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nametert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyDTYUGOHKMHFOMT-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate (CID 53432589) is tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
The InChIKey is DTYUGOHKMHFOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate has a molecular weight of 304.16 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 53432589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).