[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H19Br2FO2S — CID 123367645

IUPAC[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OCc1cccc(-c2cccs2)c1CF
InChIInChI=1S/C20H19Br2FO2S/c1-20(2)15(9-17(21)22)18(20)19(24)25-11-12-5-3-6-13(14(12)10-23)16-7-4-8-26-16/h3-9,15,18H,10-11H2,1-2H3
InChIKeyYLLLUYOOMVFOQX-UHFFFAOYSA-N
MW502.24 g/mol
LogP6.83
Rot. Bonds6

About [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123367645) has the molecular formula C20H19Br2FO2S and a molecular weight of 502.24 g/mol. Its IUPAC name is [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123367645
Molecular FormulaC20H19Br2FO2S
Molecular Weight502.24 g/mol
Exact Mass499.95
IUPAC Name[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OCc1cccc(-c2cccs2)c1CF
InChIInChI=1S/C20H19Br2FO2S/c1-20(2)15(9-17(21)22)18(20)19(24)25-11-12-5-3-6-13(14(12)10-23)16-7-4-8-26-16/h3-9,15,18H,10-11H2,1-2H3
InChIKeyYLLLUYOOMVFOQX-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.24
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123367645) is [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Br)Br)C1C(=O)OCc1cccc(-c2cccs2)c1CF.
What is the InChIKey of [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YLLLUYOOMVFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2FO2S/c1-20(2)15(9-17(21)22)18(20)19(24)25-11-12-5-3-6-13(14(12)10-23)16-7-4-8-26-16/h3-9,15,18H,10-11H2,1-2H3.
What are the key properties of [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 502.24 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123367645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).