5,6,7-trifluoro-4-methylheptane-2,3-dione

C8H11F3O2 — CID 21195307

IUPAC5,6,7-trifluoro-4-methylheptane-2,3-dione
SMILESCC(=O)C(=O)C(C)C(F)C(F)CF
InChIInChI=1S/C8H11F3O2/c1-4(8(13)5(2)12)7(11)6(10)3-9/h4,6-7H,3H2,1-2H3
InChIKeyCDWYGZXTVJMTOJ-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.43
Rot. Bonds5

About 5,6,7-trifluoro-4-methylheptane-2,3-dione

5,6,7-trifluoro-4-methylheptane-2,3-dione (PubChem CID 21195307) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 5,6,7-trifluoro-4-methylheptane-2,3-dione.

Molecular Properties

Compound Name5,6,7-trifluoro-4-methylheptane-2,3-dione
PubChem CID21195307
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name5,6,7-trifluoro-4-methylheptane-2,3-dione
SMILESCC(=O)C(=O)C(C)C(F)C(F)CF
InChIInChI=1S/C8H11F3O2/c1-4(8(13)5(2)12)7(11)6(10)3-9/h4,6-7H,3H2,1-2H3
InChIKeyCDWYGZXTVJMTOJ-UHFFFAOYSA-N
XLogP1.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trifluoro-4-methylheptane-2,3-dione?
The IUPAC name of 5,6,7-trifluoro-4-methylheptane-2,3-dione (CID 21195307) is 5,6,7-trifluoro-4-methylheptane-2,3-dione.
What is the SMILES notation for 5,6,7-trifluoro-4-methylheptane-2,3-dione?
The canonical SMILES for 5,6,7-trifluoro-4-methylheptane-2,3-dione is CC(=O)C(=O)C(C)C(F)C(F)CF.
What is the InChIKey of 5,6,7-trifluoro-4-methylheptane-2,3-dione?
The InChIKey is CDWYGZXTVJMTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-4(8(13)5(2)12)7(11)6(10)3-9/h4,6-7H,3H2,1-2H3.
What are the key properties of 5,6,7-trifluoro-4-methylheptane-2,3-dione?
5,6,7-trifluoro-4-methylheptane-2,3-dione has a molecular weight of 196.17 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trifluoro-4-methylheptane-2,3-dione is sourced from PubChem (CID 21195307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).