(7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate

C10H15F5N2O2 — CID 174560220

IUPAC(7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5N2O2/c11-9(12,10(13,14)15)8(18)19-6-2-4-7(17)3-1-5-16/h17H,1-6,16H2/b17-7+
InChIKeyMWCVXIHXOWMWQL-REZTVBANSA-N
MW290.23 g/mol
LogP2.27
Rot. Bonds8

About (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate

(7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 174560220) has the molecular formula C10H15F5N2O2 and a molecular weight of 290.23 g/mol. Its IUPAC name is (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID174560220
Molecular FormulaC10H15F5N2O2
Molecular Weight290.23 g/mol
Exact Mass290.11
IUPAC Name(7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5N2O2/c11-9(12,10(13,14)15)8(18)19-6-2-4-7(17)3-1-5-16/h17H,1-6,16H2/b17-7+
InChIKeyMWCVXIHXOWMWQL-REZTVBANSA-N
XLogP2.27
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate (CID 174560220) is (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate is [H]/N=C(\CCCN)CCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is MWCVXIHXOWMWQL-REZTVBANSA-N. The full InChI is InChI=1S/C10H15F5N2O2/c11-9(12,10(13,14)15)8(18)19-6-2-4-7(17)3-1-5-16/h17H,1-6,16H2/b17-7+.
What are the key properties of (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate?
(7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 290.23 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 174560220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).