N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C20H17Br2Cl2F3N2O3 — CID 19356490

IUPACN-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCCCOc1c(Br)cc(OCC=C(Cl)Cl)cc1Br)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H17Br2Cl2F3N2O3/c21-14-9-13(31-8-5-17(23)24)10-15(22)18(14)32-7-2-1-6-28-19(30)16-4-3-12(11-29-16)20(25,26)27/h3-5,9-11H,1-2,6-8H2,(H,28,30)
InChIKeyOTWOZJDTRDSDCS-UHFFFAOYSA-N
MW621.08 g/mol
LogP6.91
Rot. Bonds10

About N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 19356490) has the molecular formula C20H17Br2Cl2F3N2O3 and a molecular weight of 621.08 g/mol. Its IUPAC name is N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID19356490
Molecular FormulaC20H17Br2Cl2F3N2O3
Molecular Weight621.08 g/mol
Exact Mass617.89
IUPAC NameN-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCCCOc1c(Br)cc(OCC=C(Cl)Cl)cc1Br)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H17Br2Cl2F3N2O3/c21-14-9-13(31-8-5-17(23)24)10-15(22)18(14)32-7-2-1-6-28-19(30)16-4-3-12(11-29-16)20(25,26)27/h3-5,9-11H,1-2,6-8H2,(H,28,30)
InChIKeyOTWOZJDTRDSDCS-UHFFFAOYSA-N
XLogP6.91
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.08
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 19356490) is N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCCCCOc1c(Br)cc(OCC=C(Cl)Cl)cc1Br)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OTWOZJDTRDSDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2Cl2F3N2O3/c21-14-9-13(31-8-5-17(23)24)10-15(22)18(14)32-7-2-1-6-28-19(30)16-4-3-12(11-29-16)20(25,26)27/h3-5,9-11H,1-2,6-8H2,(H,28,30).
What are the key properties of N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 621.08 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,6-dibromo-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 19356490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).