ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate

C12H13F4NO2 — CID 171245908

IUPACethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)12(14,15)16/h3-6,9-10H,2,17H2,1H3/t9?,10-/m0/s1
InChIKeyRTJBMRYUFFOWGQ-AXDSSHIGSA-N
MW279.23 g/mol
LogP2.61
Rot. Bonds4

About ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 171245908) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID171245908
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)12(14,15)16/h3-6,9-10H,2,17H2,1H3/t9?,10-/m0/s1
InChIKeyRTJBMRYUFFOWGQ-AXDSSHIGSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
CID 171242338
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 71608922
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate (CID 171245908) is ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(F)[C@@H](N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RTJBMRYUFFOWGQ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)12(14,15)16/h3-6,9-10H,2,17H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 279.23 g/mol, XLogP of 2.61, 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-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171245908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).