3-(dimethylamino)-4,4-difluorobut-2-enoic acid

C6H9F2NO2 — CID 150092016

IUPAC3-(dimethylamino)-4,4-difluorobut-2-enoic acid
SMILESCN(C)C(=CC(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO2/c1-9(2)4(6(7)8)3-5(10)11/h3,6H,1-2H3,(H,10,11)
InChIKeyDTKMCDLRZJGWIP-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.78
Rot. Bonds3

About 3-(dimethylamino)-4,4-difluorobut-2-enoic acid

3-(dimethylamino)-4,4-difluorobut-2-enoic acid (PubChem CID 150092016) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 3-(dimethylamino)-4,4-difluorobut-2-enoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-4,4-difluorobut-2-enoic acid
PubChem CID150092016
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name3-(dimethylamino)-4,4-difluorobut-2-enoic acid
SMILESCN(C)C(=CC(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO2/c1-9(2)4(6(7)8)3-5(10)11/h3,6H,1-2H3,(H,10,11)
InChIKeyDTKMCDLRZJGWIP-UHFFFAOYSA-N
XLogP0.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.78
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 3-(dimethylamino)-4,4-difluorobut-2-enoic acid?
The IUPAC name of 3-(dimethylamino)-4,4-difluorobut-2-enoic acid (CID 150092016) is 3-(dimethylamino)-4,4-difluorobut-2-enoic acid.
What is the SMILES notation for 3-(dimethylamino)-4,4-difluorobut-2-enoic acid?
The canonical SMILES for 3-(dimethylamino)-4,4-difluorobut-2-enoic acid is CN(C)C(=CC(=O)O)C(F)F.
What is the InChIKey of 3-(dimethylamino)-4,4-difluorobut-2-enoic acid?
The InChIKey is DTKMCDLRZJGWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-9(2)4(6(7)8)3-5(10)11/h3,6H,1-2H3,(H,10,11).
What are the key properties of 3-(dimethylamino)-4,4-difluorobut-2-enoic acid?
3-(dimethylamino)-4,4-difluorobut-2-enoic acid has a molecular weight of 165.14 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4,4-difluorobut-2-enoic acid is sourced from PubChem (CID 150092016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).