[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride

C11H19ClF3NO2 — CID 167633296

IUPAC[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride
SMILESC[C@H]([NH3+])C(=O)OCC1CCC(C(F)(F)F)CC1.[Cl-]
InChIInChI=1S/C11H18F3NO2.ClH/c1-7(15)10(16)17-6-8-2-4-9(5-3-8)11(12,13)14;/h7-9H,2-6,15H2,1H3;1H/t7-,8?,9?;/m0./s1
InChIKeyGEXTZNJZYQTNSP-OPLYHSBCSA-N
MW289.72 g/mol
LogP-1.47
Rot. Bonds3

About [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride

[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride (PubChem CID 167633296) has the molecular formula C11H19ClF3NO2 and a molecular weight of 289.72 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride
PubChem CID167633296
Molecular FormulaC11H19ClF3NO2
Molecular Weight289.72 g/mol
Exact Mass289.11
IUPAC Name[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride
SMILESC[C@H]([NH3+])C(=O)OCC1CCC(C(F)(F)F)CC1.[Cl-]
InChIInChI=1S/C11H18F3NO2.ClH/c1-7(15)10(16)17-6-8-2-4-9(5-3-8)11(12,13)14;/h7-9H,2-6,15H2,1H3;1H/t7-,8?,9?;/m0./s1
InChIKeyGEXTZNJZYQTNSP-OPLYHSBCSA-N
XLogP-1.47
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride (CID 167633296) is [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride is C[C@H]([NH3+])C(=O)OCC1CCC(C(F)(F)F)CC1.[Cl-].
What is the InChIKey of [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride?
The InChIKey is GEXTZNJZYQTNSP-OPLYHSBCSA-N. The full InChI is InChI=1S/C11H18F3NO2.ClH/c1-7(15)10(16)17-6-8-2-4-9(5-3-8)11(12,13)14;/h7-9H,2-6,15H2,1H3;1H/t7-,8?,9?;/m0./s1.
What are the key properties of [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride?
[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride has a molecular weight of 289.72 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride is sourced from PubChem (CID 167633296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).