4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol

C34H36F38O4S — CID 91116002

IUPAC4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol
SMILESCC(F)(CC(O)COCC(O)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.FC(F)(F)C(CCS)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.OCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F11O3.C11H10F14O.C11H11F13S/c1-8(13,10(15,16)17)2-6(24)4-26-5-7(25)3-9(14,11(18,19)20)12(21,22)23;12-6(8(14,15)16,9(17,18)19)3-5(1-2-26)4-7(13,10(20,21)22)11(23,24)25;12-7(10(19,20)21,11(22,23)24)4-6(9(16,17)18)3-5(1-2-25)8(13,14)15/h6-7,24-25H,2-5H2,1H3;5,26H,1-4H2;5-6,25H,1-4H2
InChIKeyIUITWBNWQJCCRN-UHFFFAOYSA-N
MW1262.65 g/mol
LogP15.34
Rot. Bonds20

About 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol

4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol (PubChem CID 91116002) has the molecular formula C34H36F38O4S and a molecular weight of 1262.65 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol
PubChem CID91116002
Molecular FormulaC34H36F38O4S
Molecular Weight1262.65 g/mol
Exact Mass1262.17
IUPAC Name4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol
SMILESCC(F)(CC(O)COCC(O)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.FC(F)(F)C(CCS)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.OCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F11O3.C11H10F14O.C11H11F13S/c1-8(13,10(15,16)17)2-6(24)4-26-5-7(25)3-9(14,11(18,19)20)12(21,22)23;12-6(8(14,15)16,9(17,18)19)3-5(1-2-26)4-7(13,10(20,21)22)11(23,24)25;12-7(10(19,20)21,11(22,23)24)4-6(9(16,17)18)3-5(1-2-25)8(13,14)15/h6-7,24-25H,2-5H2,1H3;5,26H,1-4H2;5-6,25H,1-4H2
InChIKeyIUITWBNWQJCCRN-UHFFFAOYSA-N
XLogP15.34
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001262.65
LogP ≤ 515.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol with MolForge

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Related Compounds

CID 160363948
CID 160363948
CID 162262312
CID 162262312
CID 164885310
CID 164885310
CID 164885311
CID 164885311
CID 17868909
CID 17868909
CID 17868910
CID 17868910

Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol?
The IUPAC name of 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol (CID 91116002) is 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol.
What is the SMILES notation for 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol?
The canonical SMILES for 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol is CC(F)(CC(O)COCC(O)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.FC(F)(F)C(CCS)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.OCCC(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 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol?
The InChIKey is IUITWBNWQJCCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F11O3.C11H10F14O.C11H11F13S/c1-8(13,10(15,16)17)2-6(24)4-26-5-7(25)3-9(14,11(18,19)20)12(21,22)23;12-6(8(14,15)16,9(17,18)19)3-5(1-2-26)4-7(13,10(20,21)22)11(23,24)25;12-7(10(19,20)21,11(22,23)24)4-6(9(16,17)18)3-5(1-2-25)8(13,14)15/h6-7,24-25H,2-5H2,1H3;5,26H,1-4H2;5-6,25H,1-4H2.
What are the key properties of 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol?
4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol has a molecular weight of 1262.65 g/mol, XLogP of 15.34, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol is sourced from PubChem (CID 91116002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).