methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C14H9F4N3O2 — CID 168545799

IUPACmethyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C14H9F4N3O2/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
InChIKeyJEOWJWBJNPDVNK-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.88
Rot. Bonds2

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

methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168545799) has the molecular formula C14H9F4N3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168545799
Molecular FormulaC14H9F4N3O2
Molecular Weight327.24 g/mol
Exact Mass327.06
IUPAC Namemethyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C14H9F4N3O2/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
InChIKeyJEOWJWBJNPDVNK-UHFFFAOYSA-N
XLogP2.88
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
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-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 168545799) is methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is JEOWJWBJNPDVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2/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-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 327.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168545799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).