2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine

C12H15F4NO — CID 82789383

IUPAC2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESNCC(OCCCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C12H15F4NO/c13-10-4-2-9(3-5-10)11(8-17)18-7-1-6-12(14,15)16/h2-5,11H,1,6-8,17H2
InChIKeyRUPRHVCSWAKVBQ-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.18
Rot. Bonds6

About 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine

2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82789383) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82789383
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESNCC(OCCCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C12H15F4NO/c13-10-4-2-9(3-5-10)11(8-17)18-7-1-6-12(14,15)16/h2-5,11H,1,6-8,17H2
InChIKeyRUPRHVCSWAKVBQ-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.18
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 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82789383) is 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine is NCC(OCCCC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is RUPRHVCSWAKVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c13-10-4-2-9(3-5-10)11(8-17)18-7-1-6-12(14,15)16/h2-5,11H,1,6-8,17H2.
What are the key properties of 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 265.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82789383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).