ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride

C7H13ClF3NO2 — CID 154727174

IUPACethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-2-13-6(12)5(11)3-4-7(8,9)10;/h5H,2-4,11H2,1H3;1H/t5-;/m0./s1
InChIKeyNIYHVSZHGYJCQC-JEDNCBNOSA-N
MW235.63 g/mol
LogP1.64
Rot. Bonds4

About ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride

ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride (PubChem CID 154727174) has the molecular formula C7H13ClF3NO2 and a molecular weight of 235.63 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
PubChem CID154727174
Molecular FormulaC7H13ClF3NO2
Molecular Weight235.63 g/mol
Exact Mass235.06
IUPAC Nameethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-2-13-6(12)5(11)3-4-7(8,9)10;/h5H,2-4,11H2,1H3;1H/t5-;/m0./s1
InChIKeyNIYHVSZHGYJCQC-JEDNCBNOSA-N
XLogP1.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
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ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
ethyl 2-aminohexanoate;hydrochloride
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ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 63053351
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride (CID 154727174) is ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride is CCOC(=O)[C@@H](N)CCC(F)(F)F.Cl.
What is the InChIKey of ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride?
The InChIKey is NIYHVSZHGYJCQC-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H12F3NO2.ClH/c1-2-13-6(12)5(11)3-4-7(8,9)10;/h5H,2-4,11H2,1H3;1H/t5-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride?
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride has a molecular weight of 235.63 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride is sourced from PubChem (CID 154727174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).