N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide

C13H9Cl5N2O2 — CID 3423198

IUPACN-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C13H9Cl5N2O2/c14-8-4-3-7(6-9(8)15)19-12(13(16,17)18)20-11(21)10-2-1-5-22-10/h1-6,12,19H,(H,20,21)
InChIKeyNDLZAGWLZPLJBG-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.12
Rot. Bonds4

About N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide

N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide (PubChem CID 3423198) has the molecular formula C13H9Cl5N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide
PubChem CID3423198
Molecular FormulaC13H9Cl5N2O2
Molecular Weight402.49 g/mol
Exact Mass399.91
IUPAC NameN-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C13H9Cl5N2O2/c14-8-4-3-7(6-9(8)15)19-12(13(16,17)18)20-11(21)10-2-1-5-22-10/h1-6,12,19H,(H,20,21)
InChIKeyNDLZAGWLZPLJBG-UHFFFAOYSA-N
XLogP5.12
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide (CID 3423198) is N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide is O=C(NC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide?
The InChIKey is NDLZAGWLZPLJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl5N2O2/c14-8-4-3-7(6-9(8)15)19-12(13(16,17)18)20-11(21)10-2-1-5-22-10/h1-6,12,19H,(H,20,21).
What are the key properties of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3423198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).