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

C10H5BrCl2F2O2 — CID 134413238

IUPAC3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(F)cc(Br)c2F)C1(Cl)Cl
InChIInChI=1S/C10H5BrCl2F2O2/c11-5-2-3(14)1-4(8(5)15)6-7(9(16)17)10(6,12)13/h1-2,6-7H,(H,16,17)
InChIKeyMDGIJWMJVDEUFG-UHFFFAOYSA-N
MW345.95 g/mol
LogP3.70
Rot. Bonds2

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

3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 134413238) has the molecular formula C10H5BrCl2F2O2 and a molecular weight of 345.95 g/mol. Its IUPAC name is 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID134413238
Molecular FormulaC10H5BrCl2F2O2
Molecular Weight345.95 g/mol
Exact Mass343.88
IUPAC Name3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(F)cc(Br)c2F)C1(Cl)Cl
InChIInChI=1S/C10H5BrCl2F2O2/c11-5-2-3(14)1-4(8(5)15)6-7(9(16)17)10(6,12)13/h1-2,6-7H,(H,16,17)
InChIKeyMDGIJWMJVDEUFG-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.95
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (CID 134413238) is 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)C1C(c2cc(F)cc(Br)c2F)C1(Cl)Cl.
What is the InChIKey of 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is MDGIJWMJVDEUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrCl2F2O2/c11-5-2-3(14)1-4(8(5)15)6-7(9(16)17)10(6,12)13/h1-2,6-7H,(H,16,17).
What are the key properties of 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 345.95 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 134413238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).