tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate

C12H13BrF3NO2 — CID 65142878

IUPACtert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
InChIKeyRFFNYAOHCLVHST-UHFFFAOYSA-N
MW340.14 g/mol
LogP4.81
Rot. Bonds1

About tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 65142878) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate
PubChem CID65142878
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Nametert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
InChIKeyRFFNYAOHCLVHST-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 54.81
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-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate (CID 65142878) is tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is RFFNYAOHCLVHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 340.14 g/mol, XLogP of 4.81, 1 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-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 65142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).