1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane

C8H15F3O2 — CID 20771622

IUPAC1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane
SMILESCCC(C)C(OO)C(C)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-4-5(2)7(13-12)6(3)8(9,10)11/h5-7,12H,4H2,1-3H3
InChIKeyNLCJGEMRKIOUEL-UHFFFAOYSA-N
MW200.20 g/mol
LogP3.09
Rot. Bonds4

About 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane

1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane (PubChem CID 20771622) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane
PubChem CID20771622
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Name1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane
SMILESCCC(C)C(OO)C(C)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-4-5(2)7(13-12)6(3)8(9,10)11/h5-7,12H,4H2,1-3H3
InChIKeyNLCJGEMRKIOUEL-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane?
The IUPAC name of 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane (CID 20771622) is 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane.
What is the SMILES notation for 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane?
The canonical SMILES for 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane is CCC(C)C(OO)C(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane?
The InChIKey is NLCJGEMRKIOUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2/c1-4-5(2)7(13-12)6(3)8(9,10)11/h5-7,12H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane?
1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane has a molecular weight of 200.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-hydroperoxy-2,4-dimethylhexane is sourced from PubChem (CID 20771622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).