N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

C20H16Cl4F3NO3 — CID 57279464

IUPACN-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16Cl4F3NO3/c1-12(13-2-4-14(5-3-13)20(25,26)27)28-31-9-8-30-19-16(21)10-15(11-17(19)22)29-7-6-18(23)24/h2-6,10-11,28H,1,7-9H2
InChIKeyXGXUQXUDRDQDPN-UHFFFAOYSA-N
MW517.16 g/mol
LogP7.28
Rot. Bonds10

About N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57279464) has the molecular formula C20H16Cl4F3NO3 and a molecular weight of 517.16 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID57279464
Molecular FormulaC20H16Cl4F3NO3
Molecular Weight517.16 g/mol
Exact Mass514.98
IUPAC NameN-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16Cl4F3NO3/c1-12(13-2-4-14(5-3-13)20(25,26)27)28-31-9-8-30-19-16(21)10-15(11-17(19)22)29-7-6-18(23)24/h2-6,10-11,28H,1,7-9H2
InChIKeyXGXUQXUDRDQDPN-UHFFFAOYSA-N
XLogP7.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57279464) is N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is XGXUQXUDRDQDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4F3NO3/c1-12(13-2-4-14(5-3-13)20(25,26)27)28-31-9-8-30-19-16(21)10-15(11-17(19)22)29-7-6-18(23)24/h2-6,10-11,28H,1,7-9H2.
What are the key properties of N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 517.16 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57279464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).