tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate

C16H17BrF3NO2 — CID 86687412

IUPACtert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C16H17BrF3NO2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-8-11(16(18,19)20)4-5-13(12)17/h4-6,8H,7,9H2,1-3H3
InChIKeyBKERHTCOVWSKNU-UHFFFAOYSA-N
MW392.22 g/mol
LogP5.10
Rot. Bonds1

About tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 86687412) has the molecular formula C16H17BrF3NO2 and a molecular weight of 392.22 g/mol. Its IUPAC name is tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID86687412
Molecular FormulaC16H17BrF3NO2
Molecular Weight392.22 g/mol
Exact Mass391.04
IUPAC Nametert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C16H17BrF3NO2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-8-11(16(18,19)20)4-5-13(12)17/h4-6,8H,7,9H2,1-3H3
InChIKeyBKERHTCOVWSKNU-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.22
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 169499999
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 5-(4-bromo-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170717033
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 86687412) is tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2Br)C1.
What is the InChIKey of tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is BKERHTCOVWSKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3NO2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-8-11(16(18,19)20)4-5-13(12)17/h4-6,8H,7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 392.22 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 86687412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).