ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate

C13H13F6NO2 — CID 171228454

IUPACethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-2-22-11(21)6-10(20)8-5-7(12(14,15)16)3-4-9(8)13(17,18)19/h3-5,10H,2,6,20H2,1H3/t10-/m0/s1
InChIKeyYATCREXQYNMBOA-JTQLQIEISA-N
MW329.24 g/mol
LogP3.68
Rot. Bonds4

About ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate (PubChem CID 171228454) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
PubChem CID171228454
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Nameethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-2-22-11(21)6-10(20)8-5-7(12(14,15)16)3-4-9(8)13(17,18)19/h3-5,10H,2,6,20H2,1H3/t10-/m0/s1
InChIKeyYATCREXQYNMBOA-JTQLQIEISA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate (CID 171228454) is ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
The InChIKey is YATCREXQYNMBOA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-2-22-11(21)6-10(20)8-5-7(12(14,15)16)3-4-9(8)13(17,18)19/h3-5,10H,2,6,20H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate has a molecular weight of 329.24 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171228454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).