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

C15H18F14OS — CID 162072986

IUPAC1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol
SMILESCC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F14OS/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
InChIKeyVVOOITAAXKVDAH-UHFFFAOYSA-N
MW512.35 g/mol
LogP6.94
Rot. Bonds10

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

1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol (PubChem CID 162072986) has the molecular formula C15H18F14OS and a molecular weight of 512.35 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.

Molecular Properties

Compound Name1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol
PubChem CID162072986
Molecular FormulaC15H18F14OS
Molecular Weight512.35 g/mol
Exact Mass512.09
IUPAC Name1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol
SMILESCC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F14OS/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
InChIKeyVVOOITAAXKVDAH-UHFFFAOYSA-N
XLogP6.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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?
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 (CID 162072986) is 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol.
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?
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 is CC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
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?
The InChIKey is VVOOITAAXKVDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F14OS/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.
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?
1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol has a molecular weight of 512.35 g/mol, XLogP of 6.94, 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 is sourced from PubChem (CID 162072986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).