N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine

C23H27Cl2F3N2O2 — CID 18504691

IUPACN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H27Cl2F3N2O2/c1-3-16-13-19(31-12-9-20(24)25)14-17(4-2)22(16)32-11-6-5-10-29-21-8-7-18(15-30-21)23(26,27)28/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,29,30)
InChIKeyYWGSCUXEDWVTMH-UHFFFAOYSA-N
MW491.38 g/mol
LogP7.19
Rot. Bonds12

About N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 18504691) has the molecular formula C23H27Cl2F3N2O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID18504691
Molecular FormulaC23H27Cl2F3N2O2
Molecular Weight491.38 g/mol
Exact Mass490.14
IUPAC NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H27Cl2F3N2O2/c1-3-16-13-19(31-12-9-20(24)25)14-17(4-2)22(16)32-11-6-5-10-29-21-8-7-18(15-30-21)23(26,27)28/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,29,30)
InChIKeyYWGSCUXEDWVTMH-UHFFFAOYSA-N
XLogP7.19
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine (CID 18504691) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YWGSCUXEDWVTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F3N2O2/c1-3-16-13-19(31-12-9-20(24)25)14-17(4-2)22(16)32-11-6-5-10-29-21-8-7-18(15-30-21)23(26,27)28/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,29,30).
What are the key properties of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 491.38 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 18504691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).