4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one

C7H10F5NO — CID 11746110

IUPAC4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
SMILESCC(C)C(N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NO/c1-3(2)4(13)5(14)6(8,9)7(10,11)12/h3-4H,13H2,1-2H3
InChIKeyLMJFSBUGCAQAQR-UHFFFAOYSA-N
MW219.15 g/mol
LogP1.74
Rot. Bonds3

About 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one

4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one (PubChem CID 11746110) has the molecular formula C7H10F5NO and a molecular weight of 219.15 g/mol. Its IUPAC name is 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one.

Molecular Properties

Compound Name4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
PubChem CID11746110
Molecular FormulaC7H10F5NO
Molecular Weight219.15 g/mol
Exact Mass219.07
IUPAC Name4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
SMILESCC(C)C(N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NO/c1-3(2)4(13)5(14)6(8,9)7(10,11)12/h3-4H,13H2,1-2H3
InChIKeyLMJFSBUGCAQAQR-UHFFFAOYSA-N
XLogP1.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The IUPAC name of 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one (CID 11746110) is 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one.
What is the SMILES notation for 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The canonical SMILES for 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one is CC(C)C(N)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The InChIKey is LMJFSBUGCAQAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5NO/c1-3(2)4(13)5(14)6(8,9)7(10,11)12/h3-4H,13H2,1-2H3.
What are the key properties of 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one has a molecular weight of 219.15 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one is sourced from PubChem (CID 11746110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).