(1-amino-2,2-difluoroethyl) acetate

C4H7F2NO2 — CID 87244304

IUPAC(1-amino-2,2-difluoroethyl) acetate
SMILESCC(=O)OC(N)C(F)F
InChIInChI=1S/C4H7F2NO2/c1-2(8)9-4(7)3(5)6/h3-4H,7H2,1H3
InChIKeyNGZMWFIWVJAEMZ-UHFFFAOYSA-N
MW139.10 g/mol
LogP0.10
Rot. Bonds2

About (1-amino-2,2-difluoroethyl) acetate

(1-amino-2,2-difluoroethyl) acetate (PubChem CID 87244304) has the molecular formula C4H7F2NO2 and a molecular weight of 139.10 g/mol. Its IUPAC name is (1-amino-2,2-difluoroethyl) acetate.

Molecular Properties

Compound Name(1-amino-2,2-difluoroethyl) acetate
PubChem CID87244304
Molecular FormulaC4H7F2NO2
Molecular Weight139.10 g/mol
Exact Mass139.04
IUPAC Name(1-amino-2,2-difluoroethyl) acetate
SMILESCC(=O)OC(N)C(F)F
InChIInChI=1S/C4H7F2NO2/c1-2(8)9-4(7)3(5)6/h3-4H,7H2,1H3
InChIKeyNGZMWFIWVJAEMZ-UHFFFAOYSA-N
XLogP0.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.10
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-2,2-difluoroethyl) acetate?
The IUPAC name of (1-amino-2,2-difluoroethyl) acetate (CID 87244304) is (1-amino-2,2-difluoroethyl) acetate.
What is the SMILES notation for (1-amino-2,2-difluoroethyl) acetate?
The canonical SMILES for (1-amino-2,2-difluoroethyl) acetate is CC(=O)OC(N)C(F)F.
What is the InChIKey of (1-amino-2,2-difluoroethyl) acetate?
The InChIKey is NGZMWFIWVJAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO2/c1-2(8)9-4(7)3(5)6/h3-4H,7H2,1H3.
What are the key properties of (1-amino-2,2-difluoroethyl) acetate?
(1-amino-2,2-difluoroethyl) acetate has a molecular weight of 139.10 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,2-difluoroethyl) acetate is sourced from PubChem (CID 87244304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).