5,5,6,6,6-pentafluorohexyl 3-iminobutanoate

C10H14F5NO2 — CID 54307503

IUPAC5,5,6,6,6-pentafluorohexyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO2/c1-7(16)6-8(17)18-5-3-2-4-9(11,12)10(13,14)15/h16H,2-6H2,1H3/b16-7+
InChIKeySIODUEXTDIOIEZ-FRKPEAEDSA-N
MW275.22 g/mol
LogP3.33
Rot. Bonds7

About 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate

5,5,6,6,6-pentafluorohexyl 3-iminobutanoate (PubChem CID 54307503) has the molecular formula C10H14F5NO2 and a molecular weight of 275.22 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexyl 3-iminobutanoate
PubChem CID54307503
Molecular FormulaC10H14F5NO2
Molecular Weight275.22 g/mol
Exact Mass275.09
IUPAC Name5,5,6,6,6-pentafluorohexyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO2/c1-7(16)6-8(17)18-5-3-2-4-9(11,12)10(13,14)15/h16H,2-6H2,1H3/b16-7+
InChIKeySIODUEXTDIOIEZ-FRKPEAEDSA-N
XLogP3.33
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate?
The IUPAC name of 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate (CID 54307503) is 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate?
The canonical SMILES for 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate?
The InChIKey is SIODUEXTDIOIEZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C10H14F5NO2/c1-7(16)6-8(17)18-5-3-2-4-9(11,12)10(13,14)15/h16H,2-6H2,1H3/b16-7+.
What are the key properties of 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate?
5,5,6,6,6-pentafluorohexyl 3-iminobutanoate has a molecular weight of 275.22 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexyl 3-iminobutanoate is sourced from PubChem (CID 54307503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).