methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride

C6H11ClF3NO2 — CID 155820558

IUPACmethyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride
SMILESCNC(CC(F)(F)F)C(=O)OC.Cl
InChIInChI=1S/C6H10F3NO2.ClH/c1-10-4(5(11)12-2)3-6(7,8)9;/h4,10H,3H2,1-2H3;1H
InChIKeyXQMOJEAOTQDXKW-UHFFFAOYSA-N
MW221.61 g/mol
LogP1.12
Rot. Bonds3

About methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride

methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride (PubChem CID 155820558) has the molecular formula C6H11ClF3NO2 and a molecular weight of 221.61 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride
PubChem CID155820558
Molecular FormulaC6H11ClF3NO2
Molecular Weight221.61 g/mol
Exact Mass221.04
IUPAC Namemethyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride
SMILESCNC(CC(F)(F)F)C(=O)OC.Cl
InChIInChI=1S/C6H10F3NO2.ClH/c1-10-4(5(11)12-2)3-6(7,8)9;/h4,10H,3H2,1-2H3;1H
InChIKeyXQMOJEAOTQDXKW-UHFFFAOYSA-N
XLogP1.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(methylamino)propanoate hydrochloride
CID 13850987
Methyl N-methylalaninate hydrochloride
CID 23437773
Methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 44717559
Ethyl 2-(methylamino)butanoate
CID 59767891
methyl (2R)-2-(methylamino)propanoate hydrochloride
CID 60149789
Methyl 2-(methylamino)butanoate hydrochloride
CID 71299971
Methyl 2-amino-4,4-difluorobutanoate hydrochloride
CID 71757569
methyl (2S)-2-(methylamino)butanoate hydrochloride
CID 123133712
Ethyl 2-(methylamino)butanoate hydrochloride
CID 140660246
4,4,4-Trifluoro-2-(methylamino)butanoic acid
CID 90424280
methyl (2R)-2-(methylamino)butanoate
CID 20153586
Methyl 2-((2,2,2-trifluoroethyl)amino)propanoate
CID 60997983

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride?
The IUPAC name of methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride (CID 155820558) is methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride?
The canonical SMILES for methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride is CNC(CC(F)(F)F)C(=O)OC.Cl.
What is the InChIKey of methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride?
The InChIKey is XQMOJEAOTQDXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2.ClH/c1-10-4(5(11)12-2)3-6(7,8)9;/h4,10H,3H2,1-2H3;1H.
What are the key properties of methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride?
methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride has a molecular weight of 221.61 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-(methylamino)butanoate;hydrochloride is sourced from PubChem (CID 155820558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).