3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid

C11H11F2NO2 — CID 71401166

IUPAC3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid
SMILESCN(C)c1ccc(C(F)=C(F)C(=O)O)cc1
InChIInChI=1S/C11H11F2NO2/c1-14(2)8-5-3-7(4-6-8)9(12)10(13)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyNCPBILXMKUJESW-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.44
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid

3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid (PubChem CID 71401166) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid
PubChem CID71401166
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid
SMILESCN(C)c1ccc(C(F)=C(F)C(=O)O)cc1
InChIInChI=1S/C11H11F2NO2/c1-14(2)8-5-3-7(4-6-8)9(12)10(13)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyNCPBILXMKUJESW-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-(dimethylamino)benzoic acid;ethanamine
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(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid
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2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
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[amino-[4-(dimethylamino)phenyl]methylidene]azanium
CID 6346842

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid (CID 71401166) is 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid is CN(C)c1ccc(C(F)=C(F)C(=O)O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid?
The InChIKey is NCPBILXMKUJESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-14(2)8-5-3-7(4-6-8)9(12)10(13)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid?
3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid has a molecular weight of 227.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid is sourced from PubChem (CID 71401166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).