2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine

C13H16F5NO — CID 43482337

IUPAC2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine
SMILESCNC(c1ccc(CCOC)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F5NO/c1-19-11(12(14,15)13(16,17)18)10-5-3-9(4-6-10)7-8-20-2/h3-6,11,19H,7-8H2,1-2H3
InChIKeyKCPLGRNEJJFLIH-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.33
Rot. Bonds6

About 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine

2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine (PubChem CID 43482337) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine
PubChem CID43482337
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine
SMILESCNC(c1ccc(CCOC)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F5NO/c1-19-11(12(14,15)13(16,17)18)10-5-3-9(4-6-10)7-8-20-2/h3-6,11,19H,7-8H2,1-2H3
InChIKeyKCPLGRNEJJFLIH-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
CID 43484643
2,2,3,3,3-pentafluoro-N-methyl-1-phenylpropan-1-amine
CID 43481495
1-(1-chloro-3,3,3-trifluoropropyl)-4-(2-methoxyethyl)benzene
CID 55134945
1-[4-(2-methoxyethyl)phenyl]-N,4-dimethylpentan-1-amine
CID 43482360
1-cyclopropyl-1-[4-(2-methoxyethyl)phenyl]-N-methylmethanamine
CID 43482389
N-ethyl-3,3,3-trifluoro-1-[4-(2-methoxyethyl)phenyl]propan-1-amine
CID 43489780
1-[4-(2-methoxyethyl)phenyl]-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476868
2,2-difluoro-1-[4-(2-methoxyethyl)phenyl]ethanol
CID 104632700
(4-ethylphenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198378
1-[4-(2-methoxyethyl)phenyl]-1-(3-methoxythiophen-2-yl)-N-methylmethanamine
CID 81127265
1-(2,3-difluorophenyl)-1-[4-(2-methoxyethyl)phenyl]-N-methylmethanamine
CID 62649182
1-[4-(2-methoxyethyl)phenyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 43482394

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine (CID 43482337) is 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine is CNC(c1ccc(CCOC)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is KCPLGRNEJJFLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/c1-19-11(12(14,15)13(16,17)18)10-5-3-9(4-6-10)7-8-20-2/h3-6,11,19H,7-8H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine?
2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 297.27 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[4-(2-methoxyethyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 43482337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).