1-(difluoromethoxy)ethanamine

C3H7F2NO — CID 84715995

IUPAC1-(difluoromethoxy)ethanamine
SMILESCC(N)OC(F)F
InChIInChI=1S/C3H7F2NO/c1-2(6)7-3(4)5/h2-3H,6H2,1H3
InChIKeyQELMZVMPEMJUQO-UHFFFAOYSA-N
MW111.09 g/mol
LogP0.53
Rot. Bonds2

About 1-(difluoromethoxy)ethanamine

1-(difluoromethoxy)ethanamine (PubChem CID 84715995) has the molecular formula C3H7F2NO and a molecular weight of 111.09 g/mol. Its IUPAC name is 1-(difluoromethoxy)ethanamine.

Molecular Properties

Compound Name1-(difluoromethoxy)ethanamine
PubChem CID84715995
Molecular FormulaC3H7F2NO
Molecular Weight111.09 g/mol
Exact Mass111.05
IUPAC Name1-(difluoromethoxy)ethanamine
SMILESCC(N)OC(F)F
InChIInChI=1S/C3H7F2NO/c1-2(6)7-3(4)5/h2-3H,6H2,1H3
InChIKeyQELMZVMPEMJUQO-UHFFFAOYSA-N
XLogP0.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.09
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)ethanamine?
The IUPAC name of 1-(difluoromethoxy)ethanamine (CID 84715995) is 1-(difluoromethoxy)ethanamine.
What is the SMILES notation for 1-(difluoromethoxy)ethanamine?
The canonical SMILES for 1-(difluoromethoxy)ethanamine is CC(N)OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)ethanamine?
The InChIKey is QELMZVMPEMJUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7F2NO/c1-2(6)7-3(4)5/h2-3H,6H2,1H3.
What are the key properties of 1-(difluoromethoxy)ethanamine?
1-(difluoromethoxy)ethanamine has a molecular weight of 111.09 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)ethanamine is sourced from PubChem (CID 84715995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).