4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

C26H26BrCl2F3N6O3 — CID 174811875

IUPAC4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C15H11BrClF3N2O.C11H15ClN4O2/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20;1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h3-6H,2,8H2,1H3;4-6,8,13H,3,7H2,1-2H3/b;11-8+
InChIKeyHEULFPLRYQVHCX-IBMQDACXSA-N
MW678.34 g/mol
LogP7.31
Rot. Bonds10

About 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 174811875) has the molecular formula C26H26BrCl2F3N6O3 and a molecular weight of 678.34 g/mol. Its IUPAC name is 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID174811875
Molecular FormulaC26H26BrCl2F3N6O3
Molecular Weight678.34 g/mol
Exact Mass676.06
IUPAC Name4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C15H11BrClF3N2O.C11H15ClN4O2/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20;1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h3-6H,2,8H2,1H3;4-6,8,13H,3,7H2,1-2H3/b;11-8+
InChIKeyHEULFPLRYQVHCX-IBMQDACXSA-N
XLogP7.31
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.34
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (CID 174811875) is 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is HEULFPLRYQVHCX-IBMQDACXSA-N. The full InChI is InChI=1S/C15H11BrClF3N2O.C11H15ClN4O2/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20;1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h3-6H,2,8H2,1H3;4-6,8,13H,3,7H2,1-2H3/b;11-8+.
What are the key properties of 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 678.34 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 174811875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).