2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid

C10H9FO2 — CID 162681590

IUPAC2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid
SMILES[2H]C([2H])=CCc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H9FO2/c1-2-4-7-5-3-6-8(11)9(7)10(12)13/h2-3,5-6H,1,4H2,(H,12,13)/i1D2
InChIKeyAQINHXDPJVUFMP-DICFDUPASA-N
MW182.19 g/mol
LogP2.25
Rot. Bonds3

About 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid

2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid (PubChem CID 162681590) has the molecular formula C10H9FO2 and a molecular weight of 182.19 g/mol. Its IUPAC name is 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid
PubChem CID162681590
Molecular FormulaC10H9FO2
Molecular Weight182.19 g/mol
Exact Mass182.07
IUPAC Name2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid
SMILES[2H]C([2H])=CCc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H9FO2/c1-2-4-7-5-3-6-8(11)9(7)10(12)13/h2-3,5-6H,1,4H2,(H,12,13)/i1D2
InChIKeyAQINHXDPJVUFMP-DICFDUPASA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid (CID 162681590) is 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid is [2H]C([2H])=CCc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid?
The InChIKey is AQINHXDPJVUFMP-DICFDUPASA-N. The full InChI is InChI=1S/C10H9FO2/c1-2-4-7-5-3-6-8(11)9(7)10(12)13/h2-3,5-6H,1,4H2,(H,12,13)/i1D2.
What are the key properties of 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid?
2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid has a molecular weight of 182.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid is sourced from PubChem (CID 162681590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).