5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol

C13H9F19O2 — CID 139903405

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
SMILESOCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F19O2/c14-5(15,2-1-4(34)3-33)7(17,18)9(21,22)11(25,26)10(23,24)8(19,20)6(16,12(27,28)29)13(30,31)32/h4,33-34H,1-3H2
InChIKeyLVZWZMRPFDMEDR-UHFFFAOYSA-N
MW558.18 g/mol
LogP5.76
Rot. Bonds10

About 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol

5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol (PubChem CID 139903405) has the molecular formula C13H9F19O2 and a molecular weight of 558.18 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
PubChem CID139903405
Molecular FormulaC13H9F19O2
Molecular Weight558.18 g/mol
Exact Mass558.03
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
SMILESOCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F19O2/c14-5(15,2-1-4(34)3-33)7(17,18)9(21,22)11(25,26)10(23,24)8(19,20)6(16,12(27,28)29)13(30,31)32/h4,33-34H,1-3H2
InChIKeyLVZWZMRPFDMEDR-UHFFFAOYSA-N
XLogP5.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.18
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776232
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecane-1,2-diol
CID 2776406
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1,2-diol
CID 14914909
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononane-1,2-diol
CID 550014
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl dihydrogen phosphate
CID 6454570
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl dihydrogen phosphate
CID 103863
7,8,8,8-Tetrafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776192
2-(Perfluoro-7-methyloctyl)ethanol
CID 2776203
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Icosafluoro-11-(trifluoromethyl)dodecan-1-ol
CID 2776212
7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexadecafluoro-13-(trifluoromethyl)tetradecan-1-ol
CID 2776233
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-10-(trifluoromethyl)undecane-1,2-diol
CID 3017791
1,2-Decanediol, 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-
CID 10309791

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol (CID 139903405) is 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol is OCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol?
The InChIKey is LVZWZMRPFDMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F19O2/c14-5(15,2-1-4(34)3-33)7(17,18)9(21,22)11(25,26)10(23,24)8(19,20)6(16,12(27,28)29)13(30,31)32/h4,33-34H,1-3H2.
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol?
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol has a molecular weight of 558.18 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol is sourced from PubChem (CID 139903405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).