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

C13H15BrF3NO3 — CID 68754854

IUPACtert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H15BrF3NO3/c1-12(2,3)21-11(19)18-7-8-4-5-9(14)6-10(8)20-13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyJWRMOFDSPIMSBW-UHFFFAOYSA-N
MW370.17 g/mol
LogP4.37
Rot. Bonds3

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

tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 68754854) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID68754854
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Nametert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H15BrF3NO3/c1-12(2,3)21-11(19)18-7-8-4-5-9(14)6-10(8)20-13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyJWRMOFDSPIMSBW-UHFFFAOYSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate (CID 68754854) is tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is JWRMOFDSPIMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-12(2,3)21-11(19)18-7-8-4-5-9(14)6-10(8)20-13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 370.17 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 68754854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).