tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate

C12H14BrClFNO2 — CID 164571999

IUPACtert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(F)cc(Br)cc1Cl
InChIInChI=1S/C12H14BrClFNO2/c1-12(2,3)18-11(17)16-6-8-9(14)4-7(13)5-10(8)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyWPVAGALAWLFQPR-UHFFFAOYSA-N
MW338.60 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate

tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate (PubChem CID 164571999) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate
PubChem CID164571999
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Nametert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(F)cc(Br)cc1Cl
InChIInChI=1S/C12H14BrClFNO2/c1-12(2,3)18-11(17)16-6-8-9(14)4-7(13)5-10(8)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyWPVAGALAWLFQPR-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 54.27
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-chloro-6-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate (CID 164571999) is tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1c(F)cc(Br)cc1Cl.
What is the InChIKey of tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate?
The InChIKey is WPVAGALAWLFQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c1-12(2,3)18-11(17)16-6-8-9(14)4-7(13)5-10(8)15/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate?
tert-butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate has a molecular weight of 338.60 g/mol, XLogP of 4.27, 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-chloro-6-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 164571999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).