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

C14H15BrF3NO4 — CID 164842628

IUPACtert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CBr)cc1OC(F)(F)F
InChIInChI=1S/C14H15BrF3NO4/c1-13(2,3)23-12(21)19-9-5-4-8(10(20)7-15)6-11(9)22-14(16,17)18/h4-6H,7H2,1-3H3,(H,19,21)
InChIKeyBNNKTDDAFMHNMK-UHFFFAOYSA-N
MW398.18 g/mol
LogP4.51
Rot. Bonds4

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

tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate (PubChem CID 164842628) has the molecular formula C14H15BrF3NO4 and a molecular weight of 398.18 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
PubChem CID164842628
Molecular FormulaC14H15BrF3NO4
Molecular Weight398.18 g/mol
Exact Mass397.01
IUPAC Nametert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CBr)cc1OC(F)(F)F
InChIInChI=1S/C14H15BrF3NO4/c1-13(2,3)23-12(21)19-9-5-4-8(10(20)7-15)6-11(9)22-14(16,17)18/h4-6H,7H2,1-3H3,(H,19,21)
InChIKeyBNNKTDDAFMHNMK-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82258660
tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
CID 164842730
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate (CID 164842628) is tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)CBr)cc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is BNNKTDDAFMHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO4/c1-13(2,3)23-12(21)19-9-5-4-8(10(20)7-15)6-11(9)22-14(16,17)18/h4-6H,7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 398.18 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 164842628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).