2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate

C19H20F3NO2 — CID 6604374

IUPAC2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/t14-/m0/s1
InChIKeyCJAVTWRYCDNHSM-AWEZNQCLSA-N
MW351.37 g/mol
LogP4.08
Rot. Bonds7

About 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate

2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate (PubChem CID 6604374) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate.

Molecular Properties

Compound Name2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate
PubChem CID6604374
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/t14-/m0/s1
InChIKeyCJAVTWRYCDNHSM-AWEZNQCLSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate?
The IUPAC name of 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate (CID 6604374) is 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate.
What is the SMILES notation for 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate?
The canonical SMILES for 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate is C[C@@H](Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate?
The InChIKey is CJAVTWRYCDNHSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate?
2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate has a molecular weight of 351.37 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl benzoate is sourced from PubChem (CID 6604374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).