3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate

C12H10F13NO2 — CID 54069056

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F13NO2/c1-5(26)4-6(27)28-3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,2-4H2,1H3/b26-5+
InChIKeyMFBXKRCZXXOWLI-MBAGFTIUSA-N
MW447.19 g/mol
LogP5.09
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate (PubChem CID 54069056) has the molecular formula C12H10F13NO2 and a molecular weight of 447.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate
PubChem CID54069056
Molecular FormulaC12H10F13NO2
Molecular Weight447.19 g/mol
Exact Mass447.05
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F13NO2/c1-5(26)4-6(27)28-3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,2-4H2,1H3/b26-5+
InChIKeyMFBXKRCZXXOWLI-MBAGFTIUSA-N
XLogP5.09
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.19
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate with MolForge

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 3-iminobutanoate
CID 53855631
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 3-iminobutanoate
CID 54000542
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 3-iminobutanoate
CID 54130417
Ethyl 3,5,5,6,6,6-hexafluoro-4-iminohexanoate
CID 54195523
5,5,6,6,6-Pentafluorohexyl 3-iminobutanoate
CID 54307503
Ethyl 5,5,6,6,6-pentafluoro-4-iminohexanoate
CID 54353757
Ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
CID 54382783
Ethyl 6,6,6-trifluoro-3-iminohexanoate
CID 91244800
2-Iminobutanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 152487460
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-iminohexanoate
CID 163323905
Decyl 3-iminopentanoate
CID 53829499
Octyl 3-iminobutanoate
CID 53860789

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate (CID 54069056) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate?
The InChIKey is MFBXKRCZXXOWLI-MBAGFTIUSA-N. The full InChI is InChI=1S/C12H10F13NO2/c1-5(26)4-6(27)28-3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,2-4H2,1H3/b26-5+.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate has a molecular weight of 447.19 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-iminobutanoate is sourced from PubChem (CID 54069056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).