trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H20Br2F2O2 — CID 89179658

IUPACtrans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)[C@@H]2[C@H](C=C(Br)Br)C2(C)C)cccc1-c1ccc(F)cc1F
InChIInChI=1S/C22H20Br2F2O2/c1-12-13(5-4-6-15(12)16-8-7-14(25)9-18(16)26)11-28-21(27)20-17(10-19(23)24)22(20,2)3/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1
InChIKeyBXMBCAZODMFBJI-PXNSSMCTSA-N
MW514.20 g/mol
LogP6.89
Rot. Bonds5

About trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179658) has the molecular formula C22H20Br2F2O2 and a molecular weight of 514.20 g/mol. Its IUPAC name is trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89179658
Molecular FormulaC22H20Br2F2O2
Molecular Weight514.20 g/mol
Exact Mass511.98
IUPAC Nametrans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)[C@@H]2[C@H](C=C(Br)Br)C2(C)C)cccc1-c1ccc(F)cc1F
InChIInChI=1S/C22H20Br2F2O2/c1-12-13(5-4-6-15(12)16-8-7-14(25)9-18(16)26)11-28-21(27)20-17(10-19(23)24)22(20,2)3/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1
InChIKeyBXMBCAZODMFBJI-PXNSSMCTSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.20
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89179658) is trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(COC(=O)[C@@H]2[C@H](C=C(Br)Br)C2(C)C)cccc1-c1ccc(F)cc1F.
What is the InChIKey of trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BXMBCAZODMFBJI-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H20Br2F2O2/c1-12-13(5-4-6-15(12)16-8-7-14(25)9-18(16)26)11-28-21(27)20-17(10-19(23)24)22(20,2)3/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 514.20 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).