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

C13H18F3NO2 — CID 63320023

IUPACN-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
SMILESCCOc1ccc(CNCCOC)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-3-19-12-5-4-10(9-17-6-7-18-2)8-11(12)13(14,15)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyOPQCMEOJZSQWJJ-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.84
Rot. Bonds7

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

N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63320023) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63320023
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC NameN-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
SMILESCCOc1ccc(CNCCOC)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-3-19-12-5-4-10(9-17-6-7-18-2)8-11(12)13(14,15)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyOPQCMEOJZSQWJJ-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320118
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
1-ethoxy-4-ethyl-2-(trifluoromethyl)benzene
CID 118314791
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
N-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63320061
N-[[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80700225
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methoxyethanamine;hydrochloride
CID 17055029

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine (CID 63320023) is N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine is CCOc1ccc(CNCCOC)cc1C(F)(F)F.
What is the InChIKey of N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is OPQCMEOJZSQWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-3-19-12-5-4-10(9-17-6-7-18-2)8-11(12)13(14,15)16/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 277.29 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63320023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).