(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride

C12H16ClF3N2O2 — CID 119296638

IUPAC(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)NCCOc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F3N2O2.ClH/c1-8(16)11(18)17-5-6-19-10-4-2-3-9(7-10)12(13,14)15;/h2-4,7-8H,5-6,16H2,1H3,(H,17,18);1H/t8-;/m0./s1
InChIKeyKXSQXPJQVWOPLU-QRPNPIFTSA-N
MW312.72 g/mol
LogP1.97
Rot. Bonds5

About (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride

(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride (PubChem CID 119296638) has the molecular formula C12H16ClF3N2O2 and a molecular weight of 312.72 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
PubChem CID119296638
Molecular FormulaC12H16ClF3N2O2
Molecular Weight312.72 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)NCCOc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F3N2O2.ClH/c1-8(16)11(18)17-5-6-19-10-4-2-3-9(7-10)12(13,14)15;/h2-4,7-8H,5-6,16H2,1H3,(H,17,18);1H/t8-;/m0./s1
InChIKeyKXSQXPJQVWOPLU-QRPNPIFTSA-N
XLogP1.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
3-amino-2-methyl-3-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119736709
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 120589463
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
CID 119912627
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 110894379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride (CID 119296638) is (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride is C[C@H](N)C(=O)NCCOc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride?
The InChIKey is KXSQXPJQVWOPLU-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H15F3N2O2.ClH/c1-8(16)11(18)17-5-6-19-10-4-2-3-9(7-10)12(13,14)15;/h2-4,7-8H,5-6,16H2,1H3,(H,17,18);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride?
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride has a molecular weight of 312.72 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119296638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).