ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C12H14ClF4NO3 — CID 171242242

IUPACethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C12H13F4NO3.ClH/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16;/h3-6,9-10H,2,17H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyLLEFINOBXUDTCN-FJYJDOHQSA-N
MW331.69 g/mol
LogP2.91
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 171242242) has the molecular formula C12H14ClF4NO3 and a molecular weight of 331.69 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID171242242
Molecular FormulaC12H14ClF4NO3
Molecular Weight331.69 g/mol
Exact Mass331.06
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C12H13F4NO3.ClH/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16;/h3-6,9-10H,2,17H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyLLEFINOBXUDTCN-FJYJDOHQSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
CID 171242338
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 171242242) is ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is LLEFINOBXUDTCN-FJYJDOHQSA-N. The full InChI is InChI=1S/C12H13F4NO3.ClH/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16;/h3-6,9-10H,2,17H2,1H3;1H/t9?,10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 331.69 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171242242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).