1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol

C6H2F12O — CID 13493957

IUPAC1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol
SMILESOC(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18/h1,19H
InChIKeyRJAAOJXJEXSAQB-UHFFFAOYSA-N
MW318.06 g/mol
LogP3.38
Rot. Bonds2

About 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol

1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol (PubChem CID 13493957) has the molecular formula C6H2F12O and a molecular weight of 318.06 g/mol. Its IUPAC name is 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol.

Molecular Properties

Compound Name1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol
PubChem CID13493957
Molecular FormulaC6H2F12O
Molecular Weight318.06 g/mol
Exact Mass317.99
IUPAC Name1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol
SMILESOC(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18/h1,19H
InChIKeyRJAAOJXJEXSAQB-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.06
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol?
The IUPAC name of 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol (CID 13493957) is 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol.
What is the SMILES notation for 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol?
The canonical SMILES for 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol is OC(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol?
The InChIKey is RJAAOJXJEXSAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18/h1,19H.
What are the key properties of 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol?
1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol has a molecular weight of 318.06 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-ol is sourced from PubChem (CID 13493957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).