2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid

C11H9F2NO3 — CID 121266178

IUPAC2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid
SMILESC=CC(=O)N(CC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C11H9F2NO3/c1-2-9(15)14(6-10(16)17)11-7(12)4-3-5-8(11)13/h2-5H,1,6H2,(H,16,17)
InChIKeyZOTFUYCNGPSNLT-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.57
Rot. Bonds4

About 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid

2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid (PubChem CID 121266178) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid
PubChem CID121266178
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid
SMILESC=CC(=O)N(CC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C11H9F2NO3/c1-2-9(15)14(6-10(16)17)11-7(12)4-3-5-8(11)13/h2-5H,1,6H2,(H,16,17)
InChIKeyZOTFUYCNGPSNLT-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid?
The IUPAC name of 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid (CID 121266178) is 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid.
What is the SMILES notation for 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid?
The canonical SMILES for 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid is C=CC(=O)N(CC(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid?
The InChIKey is ZOTFUYCNGPSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-2-9(15)14(6-10(16)17)11-7(12)4-3-5-8(11)13/h2-5H,1,6H2,(H,16,17).
What are the key properties of 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid?
2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid has a molecular weight of 241.19 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid is sourced from PubChem (CID 121266178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).