N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine

C15H20F3NO2 — CID 63319979

IUPACN-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
SMILESC=CC(C)Oc1ccc(CNCCOC)cc1C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-4-11(2)21-14-6-5-12(10-19-7-8-20-3)9-13(14)15(16,17)18/h4-6,9,11,19H,1,7-8,10H2,2-3H3
InChIKeyKQPSWIHNPUAOOJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.39
Rot. Bonds8

About N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine

N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63319979) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63319979
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC NameN-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
SMILESC=CC(C)Oc1ccc(CNCCOC)cc1C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-4-11(2)21-14-6-5-12(10-19-7-8-20-3)9-13(14)15(16,17)18/h4-6,9,11,19H,1,7-8,10H2,2-3H3
InChIKeyKQPSWIHNPUAOOJ-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320254
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
1-[4-[(2-methoxyethylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63320117
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319465
N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320118
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
N-[(4-but-3-en-2-yloxy-3-methoxyphenyl)methyl]ethanamine
CID 62388608
N-[(4-but-3-en-2-yloxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63058330
N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319634
N-[(2-but-3-en-2-yloxy-4-propoxyphenyl)methyl]-2-methoxyethanamine
CID 63062478
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155

Frequently Asked Questions

What is the IUPAC name of N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine (CID 63319979) is N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine is C=CC(C)Oc1ccc(CNCCOC)cc1C(F)(F)F.
What is the InChIKey of N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is KQPSWIHNPUAOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-4-11(2)21-14-6-5-12(10-19-7-8-20-3)9-13(14)15(16,17)18/h4-6,9,11,19H,1,7-8,10H2,2-3H3.
What are the key properties of N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 303.32 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63319979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).