1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

C15H22F3NO — CID 82789068

IUPAC1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNC(COCCCC(F)(F)F)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22F3NO/c1-11-7-12(2)9-13(8-11)14(19-3)10-20-6-4-5-15(16,17)18/h7-9,14,19H,4-6,10H2,1-3H3
InChIKeyXQRWFKVHUMUZOS-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.92
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82789068) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82789068
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNC(COCCCC(F)(F)F)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22F3NO/c1-11-7-12(2)9-13(8-11)14(19-3)10-20-6-4-5-15(16,17)18/h7-9,14,19H,4-6,10H2,1-3H3
InChIKeyXQRWFKVHUMUZOS-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82789068) is 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is CNC(COCCCC(F)(F)F)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is XQRWFKVHUMUZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-11-7-12(2)9-13(8-11)14(19-3)10-20-6-4-5-15(16,17)18/h7-9,14,19H,4-6,10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 289.34 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82789068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).