methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride

C5H9ClF3NO2 — CID 44717559

IUPACmethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
SMILESCOC(=O)C(N)CC(F)(F)F.Cl
InChIInChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(9)2-5(6,7)8;/h3H,2,9H2,1H3;1H
InChIKeyLGGNXCVKSJMQRV-UHFFFAOYSA-N
MW207.58 g/mol
LogP0.86
Rot. Bonds2

About methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride

methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride (PubChem CID 44717559) has the molecular formula C5H9ClF3NO2 and a molecular weight of 207.58 g/mol. Its IUPAC name is methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
PubChem CID44717559
Molecular FormulaC5H9ClF3NO2
Molecular Weight207.58 g/mol
Exact Mass207.03
IUPAC Namemethyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
SMILESCOC(=O)C(N)CC(F)(F)F.Cl
InChIInChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(9)2-5(6,7)8;/h3H,2,9H2,1H3;1H
InChIKeyLGGNXCVKSJMQRV-UHFFFAOYSA-N
XLogP0.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.58
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride
CID 141482288
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
The IUPAC name of methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride (CID 44717559) is methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride is COC(=O)C(N)CC(F)(F)F.Cl.
What is the InChIKey of methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
The InChIKey is LGGNXCVKSJMQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(9)2-5(6,7)8;/h3H,2,9H2,1H3;1H.
What are the key properties of methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride?
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride has a molecular weight of 207.58 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride is sourced from PubChem (CID 44717559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).