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

C14H8BrF4N3O2 — CID 168550315

IUPACmethyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C14H8BrF4N3O2/c1-24-13(23)12-11(21)6(4-20)5-22(12)8-3-2-7(15)10(16)9(8)14(17,18)19/h2-3,5H,21H2,1H3
InChIKeyOXIHVVCUVVKSGH-UHFFFAOYSA-N
MW406.13 g/mol
LogP3.64
Rot. Bonds2

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

methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168550315) has the molecular formula C14H8BrF4N3O2 and a molecular weight of 406.13 g/mol. Its IUPAC name is methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168550315
Molecular FormulaC14H8BrF4N3O2
Molecular Weight406.13 g/mol
Exact Mass404.97
IUPAC Namemethyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C14H8BrF4N3O2/c1-24-13(23)12-11(21)6(4-20)5-22(12)8-3-2-7(15)10(16)9(8)14(17,18)19/h2-3,5H,21H2,1H3
InChIKeyOXIHVVCUVVKSGH-UHFFFAOYSA-N
XLogP3.64
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.13
LogP ≤ 53.64
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-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
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-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549255
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549976
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168550315) is methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)c(F)c1C(F)(F)F.
What is the InChIKey of methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is OXIHVVCUVVKSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF4N3O2/c1-24-13(23)12-11(21)6(4-20)5-22(12)8-3-2-7(15)10(16)9(8)14(17,18)19/h2-3,5H,21H2,1H3.
What are the key properties of methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 406.13 g/mol, XLogP of 3.64, 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-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).