(2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine

C13H18F3NO2 — CID 70653759

IUPAC(2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCc1cccc(OC[C@H](CN)OCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-2-10-4-3-5-11(6-10)18-8-12(7-17)19-9-13(14,15)16/h3-6,12H,2,7-9,17H2,1H3/t12-/m0/s1
InChIKeyJDGGWEKNSDZXNQ-LBPRGKRZSA-N
MW277.29 g/mol
LogP2.53
Rot. Bonds7

About (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine

(2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 70653759) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name(2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID70653759
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name(2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCc1cccc(OC[C@H](CN)OCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-2-10-4-3-5-11(6-10)18-8-12(7-17)19-9-13(14,15)16/h3-6,12H,2,7-9,17H2,1H3/t12-/m0/s1
InChIKeyJDGGWEKNSDZXNQ-LBPRGKRZSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine (CID 70653759) is (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine is CCc1cccc(OC[C@H](CN)OCC(F)(F)F)c1.
What is the InChIKey of (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is JDGGWEKNSDZXNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-10-4-3-5-11(6-10)18-8-12(7-17)19-9-13(14,15)16/h3-6,12H,2,7-9,17H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine?
(2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-ethylphenoxy)-2-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 70653759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).