tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate

C13H14BrF4NO2 — CID 141220555

IUPACtert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(F)cc1Br)C(F)(F)F
InChIInChI=1S/C13H14BrF4NO2/c1-12(2,3)21-11(20)19-10(13(16,17)18)8-5-4-7(15)6-9(8)14/h4-6,10H,1-3H3,(H,19,20)
InChIKeyLOFHGCXIOSLAIT-UHFFFAOYSA-N
MW372.16 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate

tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate (PubChem CID 141220555) has the molecular formula C13H14BrF4NO2 and a molecular weight of 372.16 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate
PubChem CID141220555
Molecular FormulaC13H14BrF4NO2
Molecular Weight372.16 g/mol
Exact Mass371.01
IUPAC Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(F)cc1Br)C(F)(F)F
InChIInChI=1S/C13H14BrF4NO2/c1-12(2,3)21-11(20)19-10(13(16,17)18)8-5-4-7(15)6-9(8)14/h4-6,10H,1-3H3,(H,19,20)
InChIKeyLOFHGCXIOSLAIT-UHFFFAOYSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 54.72
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-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate (CID 141220555) is tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(F)cc1Br)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate?
The InChIKey is LOFHGCXIOSLAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4NO2/c1-12(2,3)21-11(20)19-10(13(16,17)18)8-5-4-7(15)6-9(8)14/h4-6,10H,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate?
tert-butyl N-[1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate has a molecular weight of 372.16 g/mol, XLogP of 4.72, 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-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate is sourced from PubChem (CID 141220555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).