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

C8H13ClF5NO2 — CID 90115377

IUPACmethyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride
SMILESCOC(=O)C(N)CCCC(F)(F)C(F)(F)F.Cl
InChIInChI=1S/C8H12F5NO2.ClH/c1-16-6(15)5(14)3-2-4-7(9,10)8(11,12)13;/h5H,2-4,14H2,1H3;1H
InChIKeyJTLWSJISOYMEPQ-UHFFFAOYSA-N
MW285.64 g/mol
LogP2.28
Rot. Bonds5

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

methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride (PubChem CID 90115377) has the molecular formula C8H13ClF5NO2 and a molecular weight of 285.64 g/mol. Its IUPAC name is methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride
PubChem CID90115377
Molecular FormulaC8H13ClF5NO2
Molecular Weight285.64 g/mol
Exact Mass285.06
IUPAC Namemethyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride
SMILESCOC(=O)C(N)CCCC(F)(F)C(F)(F)F.Cl
InChIInChI=1S/C8H12F5NO2.ClH/c1-16-6(15)5(14)3-2-4-7(9,10)8(11,12)13;/h5H,2-4,14H2,1H3;1H
InChIKeyJTLWSJISOYMEPQ-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.64
LogP ≤ 52.28
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;hydrochloride?
The IUPAC name of methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride (CID 90115377) is methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride is COC(=O)C(N)CCCC(F)(F)C(F)(F)F.Cl.
What is the InChIKey of methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride?
The InChIKey is JTLWSJISOYMEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO2.ClH/c1-16-6(15)5(14)3-2-4-7(9,10)8(11,12)13;/h5H,2-4,14H2,1H3;1H.
What are the key properties of methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride?
methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate;hydrochloride has a molecular weight of 285.64 g/mol, XLogP of 2.28, 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;hydrochloride is sourced from PubChem (CID 90115377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).