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

C22H20Cl4F3NO3 — CID 57218543

IUPACN-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20Cl4F3NO3/c1-14(15-4-6-16(7-5-15)22(27,28)29)30-33-10-3-2-9-32-21-18(23)12-17(13-19(21)24)31-11-8-20(25)26/h4-8,12-13,30H,1-3,9-11H2
InChIKeyZMDCHPGWXADOGV-UHFFFAOYSA-N
MW545.21 g/mol
LogP8.06
Rot. Bonds12

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

N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57218543) has the molecular formula C22H20Cl4F3NO3 and a molecular weight of 545.21 g/mol. Its IUPAC name is N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID57218543
Molecular FormulaC22H20Cl4F3NO3
Molecular Weight545.21 g/mol
Exact Mass543.01
IUPAC NameN-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20Cl4F3NO3/c1-14(15-4-6-16(7-5-15)22(27,28)29)30-33-10-3-2-9-32-21-18(23)12-17(13-19(21)24)31-11-8-20(25)26/h4-8,12-13,30H,1-3,9-11H2
InChIKeyZMDCHPGWXADOGV-UHFFFAOYSA-N
XLogP8.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.21
LogP ≤ 58.06
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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Related Compounds

(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429674
(E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430267
1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 53736794
N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 53742559
1,3-Dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 53759461
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-N-ethoxy-2,2,2-trifluoroethanimine
CID 53763160
1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-N-ethoxy-2,2,2-trifluoroethanimine
CID 53789290
4-(trifluoromethyl)benzaldehyde O-(4-(2,6-dichloro-4-(3,3-dichloro-2-propenyloxy)phenoxy)butyl)oxime
CID 53800135
N-butoxy-1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoroethanimine
CID 53820823
N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine
CID 54024588
1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
CID 54129520
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
CID 54377813

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57218543) is N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is ZMDCHPGWXADOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4F3NO3/c1-14(15-4-6-16(7-5-15)22(27,28)29)30-33-10-3-2-9-32-21-18(23)12-17(13-19(21)24)31-11-8-20(25)26/h4-8,12-13,30H,1-3,9-11H2.
What are the key properties of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 545.21 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57218543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).