tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate

C13H14BrClF3NO2 — CID 166610074

IUPACtert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cc(Cl)ccc1Br)C(F)(F)F
InChIInChI=1S/C13H14BrClF3NO2/c1-12(2,3)21-11(20)19-10(13(16,17)18)8-6-7(15)4-5-9(8)14/h4-6,10H,1-3H3,(H,19,20)
InChIKeyMJSMNKJZEFICFF-UHFFFAOYSA-N
MW388.61 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate

tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate (PubChem CID 166610074) has the molecular formula C13H14BrClF3NO2 and a molecular weight of 388.61 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate
PubChem CID166610074
Molecular FormulaC13H14BrClF3NO2
Molecular Weight388.61 g/mol
Exact Mass386.98
IUPAC Nametert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cc(Cl)ccc1Br)C(F)(F)F
InChIInChI=1S/C13H14BrClF3NO2/c1-12(2,3)21-11(20)19-10(13(16,17)18)8-6-7(15)4-5-9(8)14/h4-6,10H,1-3H3,(H,19,20)
InChIKeyMJSMNKJZEFICFF-UHFFFAOYSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate (CID 166610074) is tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate is CC(C)(C)OC(=O)NC(c1cc(Cl)ccc1Br)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate?
The InChIKey is MJSMNKJZEFICFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF3NO2/c1-12(2,3)21-11(20)19-10(13(16,17)18)8-6-7(15)4-5-9(8)14/h4-6,10H,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate?
tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate has a molecular weight of 388.61 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethyl]carbamate is sourced from PubChem (CID 166610074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).