1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane

C12H23F3O2 — CID 87864752

IUPAC1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane
SMILESCOCC(COC)(CC(C)C)C(C)C(F)(F)F
InChIInChI=1S/C12H23F3O2/c1-9(2)6-11(7-16-4,8-17-5)10(3)12(13,14)15/h9-10H,6-8H2,1-5H3
InChIKeyJMDUWTCNUQBQQL-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.51
Rot. Bonds7

About 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane

1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane (PubChem CID 87864752) has the molecular formula C12H23F3O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane
PubChem CID87864752
Molecular FormulaC12H23F3O2
Molecular Weight256.31 g/mol
Exact Mass256.17
IUPAC Name1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane
SMILESCOCC(COC)(CC(C)C)C(C)C(F)(F)F
InChIInChI=1S/C12H23F3O2/c1-9(2)6-11(7-16-4,8-17-5)10(3)12(13,14)15/h9-10H,6-8H2,1-5H3
InChIKeyJMDUWTCNUQBQQL-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane?
The IUPAC name of 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane (CID 87864752) is 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane.
What is the SMILES notation for 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane?
The canonical SMILES for 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane is COCC(COC)(CC(C)C)C(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane?
The InChIKey is JMDUWTCNUQBQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O2/c1-9(2)6-11(7-16-4,8-17-5)10(3)12(13,14)15/h9-10H,6-8H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane?
1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane has a molecular weight of 256.31 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3-bis(methoxymethyl)-2,5-dimethylhexane is sourced from PubChem (CID 87864752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).