3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid

C6H6F7NO2 — CID 11368886

IUPAC3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid
SMILESNC(CC(=O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7NO2/c7-4(8,2(14)1-3(15)16)5(9,10)6(11,12)13/h2H,1,14H2,(H,15,16)
InChIKeyZYTPQABOCYJUBI-UHFFFAOYSA-N
MW257.11 g/mol
LogP1.62
Rot. Bonds4

About 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid

3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid (PubChem CID 11368886) has the molecular formula C6H6F7NO2 and a molecular weight of 257.11 g/mol. Its IUPAC name is 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid.

Molecular Properties

Compound Name3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid
PubChem CID11368886
Molecular FormulaC6H6F7NO2
Molecular Weight257.11 g/mol
Exact Mass257.03
IUPAC Name3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid
SMILESNC(CC(=O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7NO2/c7-4(8,2(14)1-3(15)16)5(9,10)6(11,12)13/h2H,1,14H2,(H,15,16)
InChIKeyZYTPQABOCYJUBI-UHFFFAOYSA-N
XLogP1.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid?
The IUPAC name of 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid (CID 11368886) is 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid.
What is the SMILES notation for 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid?
The canonical SMILES for 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid is NC(CC(=O)O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid?
The InChIKey is ZYTPQABOCYJUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F7NO2/c7-4(8,2(14)1-3(15)16)5(9,10)6(11,12)13/h2H,1,14H2,(H,15,16).
What are the key properties of 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid?
3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid has a molecular weight of 257.11 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,5,5,6,6,6-heptafluorohexanoic acid is sourced from PubChem (CID 11368886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).