methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate

C14H10BrF3N2O2 — CID 67232144

IUPACmethyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1N=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10BrF3N2O2/c1-22-13(21)12-6-11(15)8-20(12)19-7-9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3
InChIKeyASCYFJLZHBEPOF-UHFFFAOYSA-N
MW375.14 g/mol
LogP3.94
Rot. Bonds3

About methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate

methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate (PubChem CID 67232144) has the molecular formula C14H10BrF3N2O2 and a molecular weight of 375.14 g/mol. Its IUPAC name is methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate
PubChem CID67232144
Molecular FormulaC14H10BrF3N2O2
Molecular Weight375.14 g/mol
Exact Mass373.99
IUPAC Namemethyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1N=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10BrF3N2O2/c1-22-13(21)12-6-11(15)8-20(12)19-7-9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3
InChIKeyASCYFJLZHBEPOF-UHFFFAOYSA-N
XLogP3.94
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate (CID 67232144) is methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate is COC(=O)c1cc(Br)cn1N=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate?
The InChIKey is ASCYFJLZHBEPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O2/c1-22-13(21)12-6-11(15)8-20(12)19-7-9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3.
What are the key properties of methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate?
methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate has a molecular weight of 375.14 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate is sourced from PubChem (CID 67232144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).