3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

C10H6BrCl2FO2 — CID 122618128

IUPAC3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(F)cc(Br)c2)C1(Cl)Cl
InChIInChI=1S/C10H6BrCl2FO2/c11-5-1-4(2-6(14)3-5)7-8(9(15)16)10(7,12)13/h1-3,7-8H,(H,15,16)
InChIKeyKIPPGMUEWYYARE-UHFFFAOYSA-N
MW327.96 g/mol
LogP3.56
Rot. Bonds2

About 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 122618128) has the molecular formula C10H6BrCl2FO2 and a molecular weight of 327.96 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID122618128
Molecular FormulaC10H6BrCl2FO2
Molecular Weight327.96 g/mol
Exact Mass325.89
IUPAC Name3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(F)cc(Br)c2)C1(Cl)Cl
InChIInChI=1S/C10H6BrCl2FO2/c11-5-1-4(2-6(14)3-5)7-8(9(15)16)10(7,12)13/h1-3,7-8H,(H,15,16)
InChIKeyKIPPGMUEWYYARE-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.96
LogP ≤ 53.56
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-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (CID 122618128) is 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)C1C(c2cc(F)cc(Br)c2)C1(Cl)Cl.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is KIPPGMUEWYYARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2FO2/c11-5-1-4(2-6(14)3-5)7-8(9(15)16)10(7,12)13/h1-3,7-8H,(H,15,16).
What are the key properties of 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 327.96 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 122618128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).