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

C22H21Cl3F3NO3 — CID 57284547

IUPACN-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21Cl3F3NO3/c1-14-12-18(30-11-8-20(24)25)13-19(23)21(14)31-9-3-10-32-29-15(2)16-4-6-17(7-5-16)22(26,27)28/h4-8,12-13,29H,2-3,9-11H2,1H3
InChIKeyYPSGJBULPNPLIS-UHFFFAOYSA-N
MW510.77 g/mol
LogP7.33
Rot. Bonds11

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

N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57284547) has the molecular formula C22H21Cl3F3NO3 and a molecular weight of 510.77 g/mol. Its IUPAC name is N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID57284547
Molecular FormulaC22H21Cl3F3NO3
Molecular Weight510.77 g/mol
Exact Mass509.05
IUPAC NameN-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21Cl3F3NO3/c1-14-12-18(30-11-8-20(24)25)13-19(23)21(14)31-9-3-10-32-29-15(2)16-4-6-17(7-5-16)22(26,27)28/h4-8,12-13,29H,2-3,9-11H2,1H3
InChIKeyYPSGJBULPNPLIS-UHFFFAOYSA-N
XLogP7.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 57.33
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-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57284547) is N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is YPSGJBULPNPLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3F3NO3/c1-14-12-18(30-11-8-20(24)25)13-19(23)21(14)31-9-3-10-32-29-15(2)16-4-6-17(7-5-16)22(26,27)28/h4-8,12-13,29H,2-3,9-11H2,1H3.
What are the key properties of N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 510.77 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57284547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).