2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid

C6H9F2NO2 — CID 103260434

IUPAC2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO2/c1-4(6(10)11)2-9-3-5(7)8/h5,9H,1-3H2,(H,10,11)
InChIKeyCHVRMVWCBQOKJO-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.48
Rot. Bonds5

About 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid

2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid (PubChem CID 103260434) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid
PubChem CID103260434
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO2/c1-4(6(10)11)2-9-3-5(7)8/h5,9H,1-3H2,(H,10,11)
InChIKeyCHVRMVWCBQOKJO-UHFFFAOYSA-N
XLogP0.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid (CID 103260434) is 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid is C=C(CNCC(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid?
The InChIKey is CHVRMVWCBQOKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-4(6(10)11)2-9-3-5(7)8/h5,9H,1-3H2,(H,10,11).
What are the key properties of 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid?
2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid has a molecular weight of 165.14 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103260434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).