tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate

C16H14Br2F3NO2 — CID 169499999

IUPACtert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)cc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H14Br2F3NO2/c1-15(2,3)24-14(23)22-8-10(17)7-13(22)11-6-9(16(19,20)21)4-5-12(11)18/h4-8H,1-3H3
InChIKeyATBCKZYLEJREQX-UHFFFAOYSA-N
MW469.10 g/mol
LogP6.48
Rot. Bonds1

About tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate

tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate (PubChem CID 169499999) has the molecular formula C16H14Br2F3NO2 and a molecular weight of 469.10 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
PubChem CID169499999
Molecular FormulaC16H14Br2F3NO2
Molecular Weight469.10 g/mol
Exact Mass466.93
IUPAC Nametert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)cc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H14Br2F3NO2/c1-15(2,3)24-14(23)22-8-10(17)7-13(22)11-6-9(16(19,20)21)4-5-12(11)18/h4-8H,1-3H3
InChIKeyATBCKZYLEJREQX-UHFFFAOYSA-N
XLogP6.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.10
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate
CID 169499919
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate
CID 169499987
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate
CID 132508210
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
CID 163918963
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate (CID 169499999) is tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)cc1-c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
The InChIKey is ATBCKZYLEJREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F3NO2/c1-15(2,3)24-14(23)22-8-10(17)7-13(22)11-6-9(16(19,20)21)4-5-12(11)18/h4-8H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate has a molecular weight of 469.10 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 169499999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).