8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol

C9H14F6O2 — CID 53430948

IUPAC8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol
SMILESOCCCCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O2/c10-8(11,12)7(17,9(13,14)15)5-3-1-2-4-6-16/h16-17H,1-6H2
InChIKeyKXXYOKWKLSYEEX-UHFFFAOYSA-N
MW268.20 g/mol
LogP2.78
Rot. Bonds6

About 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol

8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol (PubChem CID 53430948) has the molecular formula C9H14F6O2 and a molecular weight of 268.20 g/mol. Its IUPAC name is 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol.

Molecular Properties

Compound Name8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol
PubChem CID53430948
Molecular FormulaC9H14F6O2
Molecular Weight268.20 g/mol
Exact Mass268.09
IUPAC Name8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol
SMILESOCCCCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O2/c10-8(11,12)7(17,9(13,14)15)5-3-1-2-4-6-16/h16-17H,1-6H2
InChIKeyKXXYOKWKLSYEEX-UHFFFAOYSA-N
XLogP2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol?
The IUPAC name of 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol (CID 53430948) is 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol.
What is the SMILES notation for 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol?
The canonical SMILES for 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol is OCCCCCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol?
The InChIKey is KXXYOKWKLSYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O2/c10-8(11,12)7(17,9(13,14)15)5-3-1-2-4-6-16/h16-17H,1-6H2.
What are the key properties of 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol?
8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol has a molecular weight of 268.20 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol is sourced from PubChem (CID 53430948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).