methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate

C8H12F5NO2 — CID 90115378

IUPACmethyl 2-amino-6,6,7,7,7-pentafluoroheptanoate
SMILESCOC(=O)C(N)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2/c1-16-6(15)5(14)3-2-4-7(9,10)8(11,12)13/h5H,2-4,14H2,1H3
InChIKeyAECPJNAVYPIOLK-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate

methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate (PubChem CID 90115378) has the molecular formula C8H12F5NO2 and a molecular weight of 249.18 g/mol. Its IUPAC name is methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate.

Molecular Properties

Compound Namemethyl 2-amino-6,6,7,7,7-pentafluoroheptanoate
PubChem CID90115378
Molecular FormulaC8H12F5NO2
Molecular Weight249.18 g/mol
Exact Mass249.08
IUPAC Namemethyl 2-amino-6,6,7,7,7-pentafluoroheptanoate
SMILESCOC(=O)C(N)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2/c1-16-6(15)5(14)3-2-4-7(9,10)8(11,12)13/h5H,2-4,14H2,1H3
InChIKeyAECPJNAVYPIOLK-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.85
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-6,6,7,7,7-pentafluoroheptanoate?
The IUPAC name of methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate (CID 90115378) is methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate.
What is the SMILES notation for methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate?
The canonical SMILES for methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate is COC(=O)C(N)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate?
The InChIKey is AECPJNAVYPIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO2/c1-16-6(15)5(14)3-2-4-7(9,10)8(11,12)13/h5H,2-4,14H2,1H3.
What are the key properties of methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate?
methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate has a molecular weight of 249.18 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate is sourced from PubChem (CID 90115378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).