trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

C11H8BrCl2FO3 — CID 122615375

IUPACtrans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESCOc1cc([C@H]2[C@H](C(=O)O)C2(Cl)Cl)cc(F)c1Br
InChIInChI=1S/C11H8BrCl2FO3/c1-18-6-3-4(2-5(15)9(6)12)7-8(10(16)17)11(7,13)14/h2-3,7-8H,1H3,(H,16,17)/t7-,8+/m0/s1
InChIKeyHGIMXBQTFJUWSI-JGVFFNPUSA-N
MW357.99 g/mol
LogP3.57
Rot. Bonds3

About trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 122615375) has the molecular formula C11H8BrCl2FO3 and a molecular weight of 357.99 g/mol. Its IUPAC name is trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID122615375
Molecular FormulaC11H8BrCl2FO3
Molecular Weight357.99 g/mol
Exact Mass355.90
IUPAC Nametrans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESCOc1cc([C@H]2[C@H](C(=O)O)C2(Cl)Cl)cc(F)c1Br
InChIInChI=1S/C11H8BrCl2FO3/c1-18-6-3-4(2-5(15)9(6)12)7-8(10(16)17)11(7,13)14/h2-3,7-8H,1H3,(H,16,17)/t7-,8+/m0/s1
InChIKeyHGIMXBQTFJUWSI-JGVFFNPUSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.99
LogP ≤ 53.57
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 trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (CID 122615375) is trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is COc1cc([C@H]2[C@H](C(=O)O)C2(Cl)Cl)cc(F)c1Br.
What is the InChIKey of trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is HGIMXBQTFJUWSI-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H8BrCl2FO3/c1-18-6-3-4(2-5(15)9(6)12)7-8(10(16)17)11(7,13)14/h2-3,7-8H,1H3,(H,16,17)/t7-,8+/m0/s1.
What are the key properties of trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 357.99 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 122615375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).