[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride

C6H8ClF6NO2 — CID 11414689

IUPAC[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F6NO2.ClH/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15;/h2-3H,1,13H2,(H,14,15);1H/t2-;/m0./s1
InChIKeyQPUTYNRQCLMYHP-DKWTVANSSA-N
MW275.58 g/mol
LogP-2.18
Rot. Bonds3

About [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride

[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride (PubChem CID 11414689) has the molecular formula C6H8ClF6NO2 and a molecular weight of 275.58 g/mol. Its IUPAC name is [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride
PubChem CID11414689
Molecular FormulaC6H8ClF6NO2
Molecular Weight275.58 g/mol
Exact Mass275.01
IUPAC Name[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F6NO2.ClH/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15;/h2-3H,1,13H2,(H,14,15);1H/t2-;/m0./s1
InChIKeyQPUTYNRQCLMYHP-DKWTVANSSA-N
XLogP-2.18
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.58
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride?
The IUPAC name of [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride (CID 11414689) is [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride.
What is the SMILES notation for [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride?
The canonical SMILES for [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride is [Cl-].[NH3+][C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride?
The InChIKey is QPUTYNRQCLMYHP-DKWTVANSSA-N. The full InChI is InChI=1S/C6H7F6NO2.ClH/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15;/h2-3H,1,13H2,(H,14,15);1H/t2-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride?
[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride has a molecular weight of 275.58 g/mol, XLogP of -2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride is sourced from PubChem (CID 11414689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).