trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H15Br2FO2 — CID 102061024

IUPACtrans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2cccc(F)c2)[C@@H]1C=C(Br)Br
InChIInChI=1S/C15H15Br2FO2/c1-15(2)11(7-12(16)17)13(15)14(19)20-8-9-4-3-5-10(18)6-9/h3-7,11,13H,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyLHKOZMJCBIKWST-AAEUAGOBSA-N
MW406.09 g/mol
LogP4.77
Rot. Bonds4

About trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 102061024) has the molecular formula C15H15Br2FO2 and a molecular weight of 406.09 g/mol. Its IUPAC name is trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID102061024
Molecular FormulaC15H15Br2FO2
Molecular Weight406.09 g/mol
Exact Mass403.94
IUPAC Nametrans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2cccc(F)c2)[C@@H]1C=C(Br)Br
InChIInChI=1S/C15H15Br2FO2/c1-15(2)11(7-12(16)17)13(15)14(19)20-8-9-4-3-5-10(18)6-9/h3-7,11,13H,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyLHKOZMJCBIKWST-AAEUAGOBSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.09
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 102061024) is trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2cccc(F)c2)[C@@H]1C=C(Br)Br.
What is the InChIKey of trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LHKOZMJCBIKWST-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H15Br2FO2/c1-15(2)11(7-12(16)17)13(15)14(19)20-8-9-4-3-5-10(18)6-9/h3-7,11,13H,8H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 406.09 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 102061024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).