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

C23H23Cl3F3NO3 — CID 57100370

IUPACN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23Cl3F3NO3/c1-15-13-19(31-12-9-21(25)26)14-20(24)22(15)32-10-3-4-11-33-30-16(2)17-5-7-18(8-6-17)23(27,28)29/h5-9,13-14,30H,2-4,10-12H2,1H3
InChIKeyZBYHVFQTIMEISC-UHFFFAOYSA-N
MW524.79 g/mol
LogP7.72
Rot. Bonds12

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

N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57100370) has the molecular formula C23H23Cl3F3NO3 and a molecular weight of 524.79 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID57100370
Molecular FormulaC23H23Cl3F3NO3
Molecular Weight524.79 g/mol
Exact Mass523.07
IUPAC NameN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23Cl3F3NO3/c1-15-13-19(31-12-9-21(25)26)14-20(24)22(15)32-10-3-4-11-33-30-16(2)17-5-7-18(8-6-17)23(27,28)29/h5-9,13-14,30H,2-4,10-12H2,1H3
InChIKeyZBYHVFQTIMEISC-UHFFFAOYSA-N
XLogP7.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 57.72
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-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57100370) is N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is ZBYHVFQTIMEISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3F3NO3/c1-15-13-19(31-12-9-21(25)26)14-20(24)22(15)32-10-3-4-11-33-30-16(2)17-5-7-18(8-6-17)23(27,28)29/h5-9,13-14,30H,2-4,10-12H2,1H3.
What are the key properties of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 524.79 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57100370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).