methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate

C15H10Cl2F3N3O3 — CID 168547399

IUPACmethyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC(F)(F)C(F)Cl)ccc1Cl
InChIInChI=1S/C15H10Cl2F3N3O3/c1-25-13(24)12-11(22)7(5-21)6-23(12)10-4-8(2-3-9(10)16)26-15(19,20)14(17)18/h2-4,6,14H,22H2,1H3
InChIKeyXZLPRDRNRFHLFI-UHFFFAOYSA-N
MW408.16 g/mol
LogP3.88
Rot. Bonds5

About methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547399) has the molecular formula C15H10Cl2F3N3O3 and a molecular weight of 408.16 g/mol. Its IUPAC name is methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547399
Molecular FormulaC15H10Cl2F3N3O3
Molecular Weight408.16 g/mol
Exact Mass407.01
IUPAC Namemethyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC(F)(F)C(F)Cl)ccc1Cl
InChIInChI=1S/C15H10Cl2F3N3O3/c1-25-13(24)12-11(22)7(5-21)6-23(12)10-4-8(2-3-9(10)16)26-15(19,20)14(17)18/h2-4,6,14H,22H2,1H3
InChIKeyXZLPRDRNRFHLFI-UHFFFAOYSA-N
XLogP3.88
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548965
methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546600
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547399) is methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(OC(F)(F)C(F)Cl)ccc1Cl.
What is the InChIKey of methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is XZLPRDRNRFHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N3O3/c1-25-13(24)12-11(22)7(5-21)6-23(12)10-4-8(2-3-9(10)16)26-15(19,20)14(17)18/h2-4,6,14H,22H2,1H3.
What are the key properties of methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 408.16 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).