methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate

C14H9BrF3N3O2 — CID 168545946

IUPACmethyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C14H9BrF3N3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)9-4-2-3-8(10(9)15)14(16,17)18/h2-4,6H,20H2,1H3
InChIKeySSARIYLUXFHWJF-UHFFFAOYSA-N
MW388.14 g/mol
LogP3.50
Rot. Bonds2

About methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168545946) has the molecular formula C14H9BrF3N3O2 and a molecular weight of 388.14 g/mol. Its IUPAC name is methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168545946
Molecular FormulaC14H9BrF3N3O2
Molecular Weight388.14 g/mol
Exact Mass386.98
IUPAC Namemethyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C14H9BrF3N3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)9-4-2-3-8(10(9)15)14(16,17)18/h2-4,6H,20H2,1H3
InChIKeySSARIYLUXFHWJF-UHFFFAOYSA-N
XLogP3.50
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-4-cyano-1-[2,4-dibromo-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168511776
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168545946) is methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is SSARIYLUXFHWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)9-4-2-3-8(10(9)15)14(16,17)18/h2-4,6H,20H2,1H3.
What are the key properties of methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 388.14 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168545946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).