ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate

C14H18F3NO2 — CID 163361160

IUPACethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)N(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-3-20-13(19)11(2)18(14(15,16)17)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyYANFCYINUIEVJE-NSHDSACASA-N
MW289.30 g/mol
LogP3.00
Rot. Bonds6

About ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate

ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate (PubChem CID 163361160) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate
PubChem CID163361160
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nameethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)N(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-3-20-13(19)11(2)18(14(15,16)17)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyYANFCYINUIEVJE-NSHDSACASA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate (CID 163361160) is ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate is CCOC(=O)[C@H](C)N(CCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate?
The InChIKey is YANFCYINUIEVJE-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-20-13(19)11(2)18(14(15,16)17)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate?
ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate has a molecular weight of 289.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-phenylethyl(trifluoromethyl)amino]propanoate is sourced from PubChem (CID 163361160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).