1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine

C13H18F3NO2 — CID 61491408

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

About 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine

1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine (PubChem CID 61491408) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
PubChem CID61491408
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
SMILESCC(N)c1ccc(OCCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2/c1-10(17)11-3-5-12(6-4-11)19-8-2-7-18-9-13(14,15)16/h3-6,10H,2,7-9,17H2,1H3
InChIKeyGVCIBIPKBAXZJI-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

1-propan-2-yl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64766053
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
CID 61492150
1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64765867
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
(1R)-1-[4-(3-fluoropropoxy)phenyl]ethanamine
CID 78960972
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880
(1S)-1-[4-(2-fluoroethoxy)phenyl]ethanamine
CID 80699771
N-methyl-1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
CID 115494634
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
The IUPAC name of 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine (CID 61491408) is 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
The canonical SMILES for 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine is CC(N)c1ccc(OCCCOCC(F)(F)F)cc1.
What is the InChIKey of 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
The InChIKey is GVCIBIPKBAXZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-10(17)11-3-5-12(6-4-11)19-8-2-7-18-9-13(14,15)16/h3-6,10H,2,7-9,17H2,1H3.
What are the key properties of 1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine 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-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine is sourced from PubChem (CID 61491408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).