butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione

C11H19F3O3 — CID 87451930

IUPACbutan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione
SMILESCC(C)C(=O)CC(=O)C(F)(F)F.CCCCO
InChIInChI=1S/C7H9F3O2.C4H10O/c1-4(2)5(11)3-6(12)7(8,9)10;1-2-3-4-5/h4H,3H2,1-2H3;5H,2-4H2,1H3
InChIKeyIRYDKSREDGYVCJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.51
Rot. Bonds5

About butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione

butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione (PubChem CID 87451930) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione.

Molecular Properties

Compound Namebutan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione
PubChem CID87451930
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Namebutan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione
SMILESCC(C)C(=O)CC(=O)C(F)(F)F.CCCCO
InChIInChI=1S/C7H9F3O2.C4H10O/c1-4(2)5(11)3-6(12)7(8,9)10;1-2-3-4-5/h4H,3H2,1-2H3;5H,2-4H2,1H3
InChIKeyIRYDKSREDGYVCJ-UHFFFAOYSA-N
XLogP2.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione?
The IUPAC name of butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione (CID 87451930) is butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione.
What is the SMILES notation for butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione?
The canonical SMILES for butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione is CC(C)C(=O)CC(=O)C(F)(F)F.CCCCO.
What is the InChIKey of butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione?
The InChIKey is IRYDKSREDGYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2.C4H10O/c1-4(2)5(11)3-6(12)7(8,9)10;1-2-3-4-5/h4H,3H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione?
butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione has a molecular weight of 256.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1,1,1-trifluoro-5-methylhexane-2,4-dione is sourced from PubChem (CID 87451930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).