[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride

C8H15ClF3NO2 — CID 110192843

IUPAC[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
SMILESCC(C)[C@](C)([NH3+])C(=O)OCC(F)(F)F.[Cl-]
InChIInChI=1S/C8H14F3NO2.ClH/c1-5(2)7(3,12)6(13)14-4-8(9,10)11;/h5H,4,12H2,1-3H3;1H/t7-;/m0./s1
InChIKeyWCQUEJSMHGYWPD-FJXQXJEOSA-N
MW249.66 g/mol
LogP-2.25
Rot. Bonds3

About [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride

[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride (PubChem CID 110192843) has the molecular formula C8H15ClF3NO2 and a molecular weight of 249.66 g/mol. Its IUPAC name is [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
PubChem CID110192843
Molecular FormulaC8H15ClF3NO2
Molecular Weight249.66 g/mol
Exact Mass249.07
IUPAC Name[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
SMILESCC(C)[C@](C)([NH3+])C(=O)OCC(F)(F)F.[Cl-]
InChIInChI=1S/C8H14F3NO2.ClH/c1-5(2)7(3,12)6(13)14-4-8(9,10)11;/h5H,4,12H2,1-3H3;1H/t7-;/m0./s1
InChIKeyWCQUEJSMHGYWPD-FJXQXJEOSA-N
XLogP-2.25
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride?
The IUPAC name of [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride (CID 110192843) is [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride is CC(C)[C@](C)([NH3+])C(=O)OCC(F)(F)F.[Cl-].
What is the InChIKey of [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride?
The InChIKey is WCQUEJSMHGYWPD-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H14F3NO2.ClH/c1-5(2)7(3,12)6(13)14-4-8(9,10)11;/h5H,4,12H2,1-3H3;1H/t7-;/m0./s1.
What are the key properties of [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride?
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride has a molecular weight of 249.66 g/mol, XLogP of -2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride is sourced from PubChem (CID 110192843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).