3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C8H10Br2ClFO2 — CID 20552247

IUPAC3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(Br)C(F)(Cl)Br
InChIInChI=1S/C8H10Br2ClFO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)
InChIKeyGBGFOSFSXCKFED-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.36
Rot. Bonds3

About 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 20552247) has the molecular formula C8H10Br2ClFO2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID20552247
Molecular FormulaC8H10Br2ClFO2
Molecular Weight352.43 g/mol
Exact Mass349.87
IUPAC Name3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(Br)C(F)(Cl)Br
InChIInChI=1S/C8H10Br2ClFO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)
InChIKeyGBGFOSFSXCKFED-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 20552247) is 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(Br)C(F)(Cl)Br.
What is the InChIKey of 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GBGFOSFSXCKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2ClFO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14).
What are the key properties of 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 20552247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).