1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine

C13H18F3NO2 — CID 61492150

IUPAC1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
SMILESCCC(N)c1ccc(OCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2/c1-2-12(17)10-3-5-11(6-4-10)19-8-7-18-9-13(14,15)16/h3-6,12H,2,7-9,17H2,1H3
InChIKeyNVYRSZPPSMARGR-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine

1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine (PubChem CID 61492150) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
PubChem CID61492150
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
SMILESCCC(N)c1ccc(OCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2/c1-2-12(17)10-3-5-11(6-4-10)19-8-7-18-9-13(14,15)16/h3-6,12H,2,7-9,17H2,1H3
InChIKeyNVYRSZPPSMARGR-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 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 ≤ 53.05
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

(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine
CID 79014746
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348
1-[4-(2-ethoxyethoxy)phenyl]propan-1-amine
CID 43457024
2-[2-[4-[(1S)-1-aminopropyl]phenoxy]ethoxy]ethanol
CID 78937234
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661
(1R)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939568
(1S)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 113355509
(1S)-1-[4-[2-(3-methoxypropoxy)ethoxy]phenyl]propan-1-amine
CID 103177829
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
(1R)-1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-1-amine
CID 29004969

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine?
The IUPAC name of 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine (CID 61492150) is 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine.
What is the SMILES notation for 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine?
The canonical SMILES for 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine is CCC(N)c1ccc(OCCOCC(F)(F)F)cc1.
What is the InChIKey of 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine?
The InChIKey is NVYRSZPPSMARGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-12(17)10-3-5-11(6-4-10)19-8-7-18-9-13(14,15)16/h3-6,12H,2,7-9,17H2,1H3.
What are the key properties of 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine?
1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine is sourced from PubChem (CID 61492150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).