3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one

C8H17FN2O — CID 166963863

IUPAC3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one
SMILESCC(=O)C(N)C(C)(F)C(C)(C)N
InChIInChI=1S/C8H17FN2O/c1-5(12)6(10)8(4,9)7(2,3)11/h6H,10-11H2,1-4H3
InChIKeyLQYPRLJDKBEVGC-UHFFFAOYSA-N
MW176.23 g/mol
LogP0.37
Rot. Bonds3

About 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one

3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one (PubChem CID 166963863) has the molecular formula C8H17FN2O and a molecular weight of 176.23 g/mol. Its IUPAC name is 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one.

Molecular Properties

Compound Name3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one
PubChem CID166963863
Molecular FormulaC8H17FN2O
Molecular Weight176.23 g/mol
Exact Mass176.13
IUPAC Name3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one
SMILESCC(=O)C(N)C(C)(F)C(C)(C)N
InChIInChI=1S/C8H17FN2O/c1-5(12)6(10)8(4,9)7(2,3)11/h6H,10-11H2,1-4H3
InChIKeyLQYPRLJDKBEVGC-UHFFFAOYSA-N
XLogP0.37
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one?
The IUPAC name of 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one (CID 166963863) is 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one.
What is the SMILES notation for 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one?
The canonical SMILES for 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one is CC(=O)C(N)C(C)(F)C(C)(C)N.
What is the InChIKey of 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one?
The InChIKey is LQYPRLJDKBEVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2O/c1-5(12)6(10)8(4,9)7(2,3)11/h6H,10-11H2,1-4H3.
What are the key properties of 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one?
3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one has a molecular weight of 176.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-fluoro-4,5-dimethylhexan-2-one is sourced from PubChem (CID 166963863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).