1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol

C9H14F6O3 — CID 87399139

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol
SMILESCC(O)CCC(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3/c1-5(16)2-3-6(17)4-7(18,8(10,11)12)9(13,14)15/h5-6,16-18H,2-4H2,1H3
InChIKeyDCOKOYMRFDAXEV-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.75
Rot. Bonds5

About 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol

1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol (PubChem CID 87399139) has the molecular formula C9H14F6O3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol
PubChem CID87399139
Molecular FormulaC9H14F6O3
Molecular Weight284.20 g/mol
Exact Mass284.08
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol
SMILESCC(O)CCC(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3/c1-5(16)2-3-6(17)4-7(18,8(10,11)12)9(13,14)15/h5-6,16-18H,2-4H2,1H3
InChIKeyDCOKOYMRFDAXEV-UHFFFAOYSA-N
XLogP1.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol (CID 87399139) is 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol is CC(O)CCC(O)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol?
The InChIKey is DCOKOYMRFDAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3/c1-5(16)2-3-6(17)4-7(18,8(10,11)12)9(13,14)15/h5-6,16-18H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol?
1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol has a molecular weight of 284.20 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(trifluoromethyl)octane-2,4,7-triol is sourced from PubChem (CID 87399139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).