methyl 2-amino-5,5,6,6,6-pentafluorohexanoate

C7H10F5NO2 — CID 90115166

IUPACmethyl 2-amino-5,5,6,6,6-pentafluorohexanoate
SMILESCOC(=O)C(N)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NO2/c1-15-5(14)4(13)2-3-6(8,9)7(10,11)12/h4H,2-3,13H2,1H3
InChIKeyXSZJHTYLEZFHQM-UHFFFAOYSA-N
MW235.15 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-amino-5,5,6,6,6-pentafluorohexanoate

methyl 2-amino-5,5,6,6,6-pentafluorohexanoate (PubChem CID 90115166) has the molecular formula C7H10F5NO2 and a molecular weight of 235.15 g/mol. Its IUPAC name is methyl 2-amino-5,5,6,6,6-pentafluorohexanoate.

Molecular Properties

Compound Namemethyl 2-amino-5,5,6,6,6-pentafluorohexanoate
PubChem CID90115166
Molecular FormulaC7H10F5NO2
Molecular Weight235.15 g/mol
Exact Mass235.06
IUPAC Namemethyl 2-amino-5,5,6,6,6-pentafluorohexanoate
SMILESCOC(=O)C(N)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NO2/c1-15-5(14)4(13)2-3-6(8,9)7(10,11)12/h4H,2-3,13H2,1H3
InChIKeyXSZJHTYLEZFHQM-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5,5,6,6,6-pentafluorohexanoate?
The IUPAC name of methyl 2-amino-5,5,6,6,6-pentafluorohexanoate (CID 90115166) is methyl 2-amino-5,5,6,6,6-pentafluorohexanoate.
What is the SMILES notation for methyl 2-amino-5,5,6,6,6-pentafluorohexanoate?
The canonical SMILES for methyl 2-amino-5,5,6,6,6-pentafluorohexanoate is COC(=O)C(N)CCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-amino-5,5,6,6,6-pentafluorohexanoate?
The InChIKey is XSZJHTYLEZFHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5NO2/c1-15-5(14)4(13)2-3-6(8,9)7(10,11)12/h4H,2-3,13H2,1H3.
What are the key properties of methyl 2-amino-5,5,6,6,6-pentafluorohexanoate?
methyl 2-amino-5,5,6,6,6-pentafluorohexanoate has a molecular weight of 235.15 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5,5,6,6,6-pentafluorohexanoate is sourced from PubChem (CID 90115166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).