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

C15H18F3NO2 — CID 63320118

IUPACN-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
SMILESC#CCCOc1ccc(CNCCOC)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-3-4-8-21-14-6-5-12(11-19-7-9-20-2)10-13(14)15(16,17)18/h1,5-6,10,19H,4,7-9,11H2,2H3
InChIKeyPCASNCCXMBPGQK-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.84
Rot. Bonds8

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

N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63320118) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63320118
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC NameN-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
SMILESC#CCCOc1ccc(CNCCOC)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-3-4-8-21-14-6-5-12(11-19-7-9-20-2)10-13(14)15(16,17)18/h1,5-6,10,19H,4,7-9,11H2,2H3
InChIKeyPCASNCCXMBPGQK-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319842
N-[(4-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methoxyethanamine
CID 63056072
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
N-[[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320254
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319465
1-[4-[(2-methoxyethylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63320117
N-[[4-but-3-en-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63319979
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050

Frequently Asked Questions

What is the IUPAC name of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine (CID 63320118) is N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine is C#CCCOc1ccc(CNCCOC)cc1C(F)(F)F.
What is the InChIKey of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is PCASNCCXMBPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-4-8-21-14-6-5-12(11-19-7-9-20-2)10-13(14)15(16,17)18/h1,5-6,10,19H,4,7-9,11H2,2H3.
What are the key properties of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 301.31 g/mol, XLogP of 2.84, 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-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63320118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).