[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride

C6H11ClF3NO — CID 10608323

IUPAC[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride
SMILESCC(C)[C@H]([NH3+])C(=O)C(F)(F)F.[Cl-]
InChIInChI=1S/C6H10F3NO.ClH/c1-3(2)4(10)5(11)6(7,8)9;/h3-4H,10H2,1-2H3;1H/t4-;/m0./s1
InChIKeyOALNIPIQHCZFHE-WCCKRBBISA-N
MW205.61 g/mol
LogP-2.61
Rot. Bonds2

About [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride

[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride (PubChem CID 10608323) has the molecular formula C6H11ClF3NO and a molecular weight of 205.61 g/mol. Its IUPAC name is [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride.

Molecular Properties

Compound Name[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride
PubChem CID10608323
Molecular FormulaC6H11ClF3NO
Molecular Weight205.61 g/mol
Exact Mass205.05
IUPAC Name[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride
SMILESCC(C)[C@H]([NH3+])C(=O)C(F)(F)F.[Cl-]
InChIInChI=1S/C6H10F3NO.ClH/c1-3(2)4(10)5(11)6(7,8)9;/h3-4H,10H2,1-2H3;1H/t4-;/m0./s1
InChIKeyOALNIPIQHCZFHE-WCCKRBBISA-N
XLogP-2.61
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.61
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride?
The IUPAC name of [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride (CID 10608323) is [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride.
What is the SMILES notation for [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride?
The canonical SMILES for [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride is CC(C)[C@H]([NH3+])C(=O)C(F)(F)F.[Cl-].
What is the InChIKey of [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride?
The InChIKey is OALNIPIQHCZFHE-WCCKRBBISA-N. The full InChI is InChI=1S/C6H10F3NO.ClH/c1-3(2)4(10)5(11)6(7,8)9;/h3-4H,10H2,1-2H3;1H/t4-;/m0./s1.
What are the key properties of [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride?
[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride has a molecular weight of 205.61 g/mol, XLogP of -2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride is sourced from PubChem (CID 10608323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).