2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

C13H17ClF3NO — CID 82792495

IUPAC2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNCC(OCCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClF3NO/c1-18-9-12(10-3-5-11(14)6-4-10)19-8-2-7-13(15,16)17/h3-6,12,18H,2,7-9H2,1H3
InChIKeyXLDREPGZRUJSQH-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.96
Rot. Bonds7

About 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82792495) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82792495
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNCC(OCCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClF3NO/c1-18-9-12(10-3-5-11(14)6-4-10)19-8-2-7-13(15,16)17/h3-6,12,18H,2,7-9H2,1H3
InChIKeyXLDREPGZRUJSQH-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.96
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-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82792495) is 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is CNCC(OCCCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is XLDREPGZRUJSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-18-9-12(10-3-5-11(14)6-4-10)19-8-2-7-13(15,16)17/h3-6,12,18H,2,7-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 295.73 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).