trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

C10H6BrCl2FO2 — CID 122619303

IUPACtrans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](c2ccc(F)c(Br)c2)C1(Cl)Cl
InChIInChI=1S/C10H6BrCl2FO2/c11-5-3-4(1-2-6(5)14)7-8(9(15)16)10(7,12)13/h1-3,7-8H,(H,15,16)/t7-,8+/m0/s1
InChIKeyARWHQGRWXUCECJ-JGVFFNPUSA-N
MW327.96 g/mol
LogP3.56
Rot. Bonds2

About trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 122619303) has the molecular formula C10H6BrCl2FO2 and a molecular weight of 327.96 g/mol. Its IUPAC name is trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID122619303
Molecular FormulaC10H6BrCl2FO2
Molecular Weight327.96 g/mol
Exact Mass325.89
IUPAC Nametrans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](c2ccc(F)c(Br)c2)C1(Cl)Cl
InChIInChI=1S/C10H6BrCl2FO2/c11-5-3-4(1-2-6(5)14)7-8(9(15)16)10(7,12)13/h1-3,7-8H,(H,15,16)/t7-,8+/m0/s1
InChIKeyARWHQGRWXUCECJ-JGVFFNPUSA-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 trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (CID 122619303) is trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)[C@H]1[C@H](c2ccc(F)c(Br)c2)C1(Cl)Cl.
What is the InChIKey of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is ARWHQGRWXUCECJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H6BrCl2FO2/c11-5-3-4(1-2-6(5)14)7-8(9(15)16)10(7,12)13/h1-3,7-8H,(H,15,16)/t7-,8+/m0/s1.
What are the key properties of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(3-bromo-4-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 trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 122619303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).