3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate

C10H10F9NO2 — CID 54130417

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F9NO2/c1-5(20)4-6(21)22-3-2-7(11,12)8(13,14)9(15,16)10(17,18)19/h20H,2-4H2,1H3/b20-5+
InChIKeyNTYHCNCHGJIKTF-DENHBWNVSA-N
MW347.18 g/mol
LogP3.82
Rot. Bonds7

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate (PubChem CID 54130417) has the molecular formula C10H10F9NO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate
PubChem CID54130417
Molecular FormulaC10H10F9NO2
Molecular Weight347.18 g/mol
Exact Mass347.06
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F9NO2/c1-5(20)4-6(21)22-3-2-7(11,12)8(13,14)9(15,16)10(17,18)19/h20H,2-4H2,1H3/b20-5+
InChIKeyNTYHCNCHGJIKTF-DENHBWNVSA-N
XLogP3.82
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.82
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate (CID 54130417) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate?
The InChIKey is NTYHCNCHGJIKTF-DENHBWNVSA-N. The full InChI is InChI=1S/C10H10F9NO2/c1-5(20)4-6(21)22-3-2-7(11,12)8(13,14)9(15,16)10(17,18)19/h20H,2-4H2,1H3/b20-5+.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate has a molecular weight of 347.18 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3-iminobutanoate is sourced from PubChem (CID 54130417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).