1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol

C8H17F2NO2 — CID 134219711

IUPAC1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol
SMILESCCN(C(O)CO)C(F)(F)C(C)C
InChIInChI=1S/C8H17F2NO2/c1-4-11(7(13)5-12)8(9,10)6(2)3/h6-7,12-13H,4-5H2,1-3H3
InChIKeyCEYKLXBMIXIXHI-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.87
Rot. Bonds5

About 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol

1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol (PubChem CID 134219711) has the molecular formula C8H17F2NO2 and a molecular weight of 197.22 g/mol. Its IUPAC name is 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol
PubChem CID134219711
Molecular FormulaC8H17F2NO2
Molecular Weight197.22 g/mol
Exact Mass197.12
IUPAC Name1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol
SMILESCCN(C(O)CO)C(F)(F)C(C)C
InChIInChI=1S/C8H17F2NO2/c1-4-11(7(13)5-12)8(9,10)6(2)3/h6-7,12-13H,4-5H2,1-3H3
InChIKeyCEYKLXBMIXIXHI-UHFFFAOYSA-N
XLogP0.87
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol?
The IUPAC name of 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol (CID 134219711) is 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol.
What is the SMILES notation for 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol?
The canonical SMILES for 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol is CCN(C(O)CO)C(F)(F)C(C)C.
What is the InChIKey of 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol?
The InChIKey is CEYKLXBMIXIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2NO2/c1-4-11(7(13)5-12)8(9,10)6(2)3/h6-7,12-13H,4-5H2,1-3H3.
What are the key properties of 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol?
1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol has a molecular weight of 197.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-difluoro-2-methylpropyl)-ethylamino]ethane-1,2-diol is sourced from PubChem (CID 134219711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).