5-amino-1,1-difluoro-5-methylhexane-2,4-dione

C7H11F2NO2 — CID 138525988

IUPAC5-amino-1,1-difluoro-5-methylhexane-2,4-dione
SMILESCC(C)(N)C(=O)CC(=O)C(F)F
InChIInChI=1S/C7H11F2NO2/c1-7(2,10)5(12)3-4(11)6(8)9/h6H,3,10H2,1-2H3
InChIKeyCNDSHVZUBMMGJT-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.52
Rot. Bonds4

About 5-amino-1,1-difluoro-5-methylhexane-2,4-dione

5-amino-1,1-difluoro-5-methylhexane-2,4-dione (PubChem CID 138525988) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5-amino-1,1-difluoro-5-methylhexane-2,4-dione.

Molecular Properties

Compound Name5-amino-1,1-difluoro-5-methylhexane-2,4-dione
PubChem CID138525988
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name5-amino-1,1-difluoro-5-methylhexane-2,4-dione
SMILESCC(C)(N)C(=O)CC(=O)C(F)F
InChIInChI=1S/C7H11F2NO2/c1-7(2,10)5(12)3-4(11)6(8)9/h6H,3,10H2,1-2H3
InChIKeyCNDSHVZUBMMGJT-UHFFFAOYSA-N
XLogP0.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.52
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 5-amino-1,1-difluoro-5-methylhexane-2,4-dione?
The IUPAC name of 5-amino-1,1-difluoro-5-methylhexane-2,4-dione (CID 138525988) is 5-amino-1,1-difluoro-5-methylhexane-2,4-dione.
What is the SMILES notation for 5-amino-1,1-difluoro-5-methylhexane-2,4-dione?
The canonical SMILES for 5-amino-1,1-difluoro-5-methylhexane-2,4-dione is CC(C)(N)C(=O)CC(=O)C(F)F.
What is the InChIKey of 5-amino-1,1-difluoro-5-methylhexane-2,4-dione?
The InChIKey is CNDSHVZUBMMGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-7(2,10)5(12)3-4(11)6(8)9/h6H,3,10H2,1-2H3.
What are the key properties of 5-amino-1,1-difluoro-5-methylhexane-2,4-dione?
5-amino-1,1-difluoro-5-methylhexane-2,4-dione has a molecular weight of 179.17 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1-difluoro-5-methylhexane-2,4-dione is sourced from PubChem (CID 138525988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).