2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid

C13H13Cl2FO3 — CID 70876448

IUPAC2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1F)C(=O)O
InChIInChI=1S/C13H13Cl2FO3/c1-12(2,11(17)18)19-10-4-3-7(5-9(10)16)8-6-13(8,14)15/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyHUDZAKQNXURYCF-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.73
Rot. Bonds4

About 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid

2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 70876448) has the molecular formula C13H13Cl2FO3 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid
PubChem CID70876448
Molecular FormulaC13H13Cl2FO3
Molecular Weight307.15 g/mol
Exact Mass306.02
IUPAC Name2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1F)C(=O)O
InChIInChI=1S/C13H13Cl2FO3/c1-12(2,11(17)18)19-10-4-3-7(5-9(10)16)8-6-13(8,14)15/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyHUDZAKQNXURYCF-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid (CID 70876448) is 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1F)C(=O)O.
What is the InChIKey of 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is HUDZAKQNXURYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FO3/c1-12(2,11(17)18)19-10-4-3-7(5-9(10)16)8-6-13(8,14)15/h3-5,8H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid?
2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 307.15 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 70876448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).