tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate

C13H15BrF3NO2 — CID 170576830

IUPACtert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-12(2,3)20-11(19)18-10(13(15,16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,18,19)
InChIKeyWXKZFOXETRPIKP-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate

tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate (PubChem CID 170576830) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate
PubChem CID170576830
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Nametert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-12(2,3)20-11(19)18-10(13(15,16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,18,19)
InChIKeyWXKZFOXETRPIKP-UHFFFAOYSA-N
XLogP4.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.58
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-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate (CID 170576830) is tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate?
The InChIKey is WXKZFOXETRPIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-12(2,3)20-11(19)18-10(13(15,16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate?
tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate has a molecular weight of 354.17 g/mol, XLogP of 4.58, 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-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate is sourced from PubChem (CID 170576830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).