[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine

C13H18F3NO3 — CID 61490995

IUPAC[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine
SMILESCOc1ccc(OCCCOCC(F)(F)F)c(CN)c1
InChIInChI=1S/C13H18F3NO3/c1-18-11-3-4-12(10(7-11)8-17)20-6-2-5-19-9-13(14,15)16/h3-4,7H,2,5-6,8-9,17H2,1H3
InChIKeyFYKGVVYFGUJLNZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.50
Rot. Bonds8

About [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine

[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine (PubChem CID 61490995) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine
PubChem CID61490995
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine
SMILESCOc1ccc(OCCCOCC(F)(F)F)c(CN)c1
InChIInChI=1S/C13H18F3NO3/c1-18-11-3-4-12(10(7-11)8-17)20-6-2-5-19-9-13(14,15)16/h3-4,7H,2,5-6,8-9,17H2,1H3
InChIKeyFYKGVVYFGUJLNZ-UHFFFAOYSA-N
XLogP2.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanamine
CID 61490558
1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490544
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 43268000
2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene
CID 81113741
2-[2-(aminomethyl)-4-methoxyphenoxy]-N,N-diethylethanamine
CID 43268159
[5-[3-(2-methoxyethoxy)propoxy]-2-(trifluoromethyl)phenyl]methanamine
CID 103400813
[2-butoxy-5-(trifluoromethyl)phenyl]methanamine
CID 43267438
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
2-[5-methoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935989
[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60879649
[2-(cyclopropylmethoxymethoxy)-5-methoxyphenyl]methanamine
CID 106929092

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine?
The IUPAC name of [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine (CID 61490995) is [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine is COc1ccc(OCCCOCC(F)(F)F)c(CN)c1.
What is the InChIKey of [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine?
The InChIKey is FYKGVVYFGUJLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-18-11-3-4-12(10(7-11)8-17)20-6-2-5-19-9-13(14,15)16/h3-4,7H,2,5-6,8-9,17H2,1H3.
What are the key properties of [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine?
[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine has a molecular weight of 293.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 61490995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).