2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol

C9H5F15O2 — CID 12933465

IUPAC2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol
SMILESOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F15O2/c10-3(11,1-25)6(15,16)7(17,18)5(13,14)2(26)4(12,8(19,20)21)9(22,23)24/h2,25-26H,1H2
InChIKeyKEPFWWQDAPGJKE-UHFFFAOYSA-N
MW430.11 g/mol
LogP3.71
Rot. Bonds6

About 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol

2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol (PubChem CID 12933465) has the molecular formula C9H5F15O2 and a molecular weight of 430.11 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol
PubChem CID12933465
Molecular FormulaC9H5F15O2
Molecular Weight430.11 g/mol
Exact Mass430.01
IUPAC Name2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol
SMILESOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F15O2/c10-3(11,1-25)6(15,16)7(17,18)5(13,14)2(26)4(12,8(19,20)21)9(22,23)24/h2,25-26H,1H2
InChIKeyKEPFWWQDAPGJKE-UHFFFAOYSA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.11
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctan-1-ol
CID 2776291
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octan-1-ol
CID 139794551
5-chloro-2,2,3,3,4,4,5,5-octafluoropentan-1-ol
CID 75406208
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorononan-1-ol
CID 162621203
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononan-1-ol
CID 91174488
bis(2,2,3,3,3-pentafluoropropan-1-ol);zinc
CID 22386022
2,2,3,3,4,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-5-(fluoromethyl)undecan-1-ol
CID 162548788
1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1,2-diol
CID 54146634
2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]hexan-1-ol
CID 54468451
2,2,3,3,4,4-hexafluorohexane-1,6-diol
CID 176905212
1,2,2,3,3,4,4,5,5,6,6,7-dodecafluoroheptan-1-ol
CID 23150346
3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol
CID 172565081

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol?
The IUPAC name of 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol (CID 12933465) is 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol?
The canonical SMILES for 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol is OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol?
The InChIKey is KEPFWWQDAPGJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F15O2/c10-3(11,1-25)6(15,16)7(17,18)5(13,14)2(26)4(12,8(19,20)21)9(22,23)24/h2,25-26H,1H2.
What are the key properties of 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol?
2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol has a molecular weight of 430.11 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol is sourced from PubChem (CID 12933465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).