N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine

C20H28F3NO — CID 130319661

IUPACN-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine
SMILESC=C(C)C(Cc1ccc(CN(CC)CC(F)(F)F)cc1C)C(=C)OC
InChIInChI=1S/C20H28F3NO/c1-7-24(13-20(21,22)23)12-17-8-9-18(15(4)10-17)11-19(14(2)3)16(5)25-6/h8-10,19H,2,5,7,11-13H2,1,3-4,6H3
InChIKeyALCTUACMSPXVSQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.27
Rot. Bonds9

About N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine

N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine (PubChem CID 130319661) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine
PubChem CID130319661
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC NameN-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine
SMILESC=C(C)C(Cc1ccc(CN(CC)CC(F)(F)F)cc1C)C(=C)OC
InChIInChI=1S/C20H28F3NO/c1-7-24(13-20(21,22)23)12-17-8-9-18(15(4)10-17)11-19(14(2)3)16(5)25-6/h8-10,19H,2,5,7,11-13H2,1,3-4,6H3
InChIKeyALCTUACMSPXVSQ-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine (CID 130319661) is N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine is C=C(C)C(Cc1ccc(CN(CC)CC(F)(F)F)cc1C)C(=C)OC.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine?
The InChIKey is ALCTUACMSPXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO/c1-7-24(13-20(21,22)23)12-17-8-9-18(15(4)10-17)11-19(14(2)3)16(5)25-6/h8-10,19H,2,5,7,11-13H2,1,3-4,6H3.
What are the key properties of N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine?
N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine has a molecular weight of 355.44 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 130319661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).