1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine

C21H27F6NO — CID 23574721

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine
SMILESC=CCC(C)(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)CC(=C)C
InChIInChI=1S/C21H27F6NO/c1-7-8-19(5,28(6)12-14(2)3)13-29-15(4)16-9-17(20(22,23)24)11-18(10-16)21(25,26)27/h7,9-11,15H,1-2,8,12-13H2,3-6H3
InChIKeyWTPQTGYLTKIHNG-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.64
Rot. Bonds9

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine

1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine (PubChem CID 23574721) has the molecular formula C21H27F6NO and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine
PubChem CID23574721
Molecular FormulaC21H27F6NO
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine
SMILESC=CCC(C)(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)CC(=C)C
InChIInChI=1S/C21H27F6NO/c1-7-8-19(5,28(6)12-14(2)3)13-29-15(4)16-9-17(20(22,23)24)11-18(10-16)21(25,26)27/h7,9-11,15H,1-2,8,12-13H2,3-6H3
InChIKeyWTPQTGYLTKIHNG-UHFFFAOYSA-N
XLogP6.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine (CID 23574721) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine is C=CCC(C)(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)CC(=C)C.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine?
The InChIKey is WTPQTGYLTKIHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6NO/c1-7-8-19(5,28(6)12-14(2)3)13-29-15(4)16-9-17(20(22,23)24)11-18(10-16)21(25,26)27/h7,9-11,15H,1-2,8,12-13H2,3-6H3.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine?
1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine has a molecular weight of 423.44 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine is sourced from PubChem (CID 23574721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).