tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate

C15H14BrF2NO2 — CID 169499919

IUPACtert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)cc1-c1cccc(F)c1F
InChIInChI=1S/C15H14BrF2NO2/c1-15(2,3)21-14(20)19-8-9(16)7-12(19)10-5-4-6-11(17)13(10)18/h4-8H,1-3H3
InChIKeyJYPOXCVBBBEKQM-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.98
Rot. Bonds1

About tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate

tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate (PubChem CID 169499919) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate
PubChem CID169499919
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Nametert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)cc1-c1cccc(F)c1F
InChIInChI=1S/C15H14BrF2NO2/c1-15(2,3)21-14(20)19-8-9(16)7-12(19)10-5-4-6-11(17)13(10)18/h4-8H,1-3H3
InChIKeyJYPOXCVBBBEKQM-UHFFFAOYSA-N
XLogP4.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Boc-5-bromoindole
CID 2728482
3-(Bromomethyl)-1H-indole, N-BOC protected
CID 582475
1-(Tert-butoxycarbonyl)indole
CID 3532980
1-BOC-6-Bromoindole
CID 11449321
(R)-3-((6-(3,4-difluorophenyl)pyridin-3-yl)methyl)-5-methyloxazolidin-2-one
CID 44591796
Tert-butyl 2-(4-fluorophenyl)-4-iodo-1H-pyrrole-1-carboxylate
CID 44138214
1,1-Dimethylethyl 5-fluoro-3-iodo-1H-indole-1-carboxylate
CID 10784790
tert-butyl 5-bromo-3-iodo-1H-indole-1-carboxylate
CID 17749978
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
tert-butyl 4-bromo-5H,6H,7H-pyrrolo(3,4-b)pyridine-6-carboxylate
CID 72214602
tert-Butyl 4-fluoro-1H-indole-1-carboxylate
CID 14710388
tert-butyl 5-fluoro-1H-indole-1-carboxylate
CID 14710389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate (CID 169499919) is tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)cc1-c1cccc(F)c1F.
What is the InChIKey of tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate?
The InChIKey is JYPOXCVBBBEKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c1-15(2,3)21-14(20)19-8-9(16)7-12(19)10-5-4-6-11(17)13(10)18/h4-8H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate?
tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate has a molecular weight of 358.18 g/mol, XLogP of 4.98, 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-(2,3-difluorophenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 169499919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).