2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate

C11H8F13NO2 — CID 54000542

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F13NO2/c1-4(25)2-5(26)27-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,2-3H2,1H3/b25-4+
InChIKeyKLGOAMBSMYZCOG-PFKHKWDZSA-N
MW433.16 g/mol
LogP4.70
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate (PubChem CID 54000542) has the molecular formula C11H8F13NO2 and a molecular weight of 433.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate
PubChem CID54000542
Molecular FormulaC11H8F13NO2
Molecular Weight433.16 g/mol
Exact Mass433.03
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F13NO2/c1-4(25)2-5(26)27-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,2-3H2,1H3/b25-4+
InChIKeyKLGOAMBSMYZCOG-PFKHKWDZSA-N
XLogP4.70
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.16
LogP ≤ 54.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate (CID 54000542) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate?
The InChIKey is KLGOAMBSMYZCOG-PFKHKWDZSA-N. The full InChI is InChI=1S/C11H8F13NO2/c1-4(25)2-5(26)27-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,2-3H2,1H3/b25-4+.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate has a molecular weight of 433.16 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-iminobutanoate is sourced from PubChem (CID 54000542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).