1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride

C15H19ClF14OS — CID 171932751

About 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride

1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride (PubChem CID 171932751) has the molecular formula C15H19ClF14OS and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride
• PubChem CID: 171932751
• Molecular Formula: C15H19ClF14OS
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.06
• IUPAC Name: 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride
• SMILES: CC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C15H18F14OS.ClH/c1-8(30)7-31-4-2-3-9(5-10(16,12(18,19)20)13(21,22)23)6-11(17,14(24,25)26)15(27,28)29;/h8-9,30H,2-7H2,1H3;1H
• InChIKey: ZBIKYCJZABCOKS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride?

The IUPAC name of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride (CID 171932751) is 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride.

What is the SMILES notation for 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride?

The canonical SMILES for 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride is CC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.Cl.

What is the InChIKey of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride?

The InChIKey is ZBIKYCJZABCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F14OS.ClH/c1-8(30)7-31-4-2-3-9(5-10(16,12(18,19)20)13(21,22)23)6-11(17,14(24,25)26)15(27,28)29;/h8-9,30H,2-7H2,1H3;1H.

What are the key properties of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride?

1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride has a molecular weight of 548.81 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171932751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).