(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H17BrCl2O2 — CID 134119589

IUPAC(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC1c2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C21H17BrCl2O2/c1-21(2)16(10-17(23)24)18(21)20(25)26-19-14-6-4-3-5-12(14)13-8-7-11(22)9-15(13)19/h3-10,16,18-19H,1-2H3
InChIKeyAVGJDEOYTLXFBI-UHFFFAOYSA-N
MW452.18 g/mol
LogP6.65
Rot. Bonds3

About (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 134119589) has the molecular formula C21H17BrCl2O2 and a molecular weight of 452.18 g/mol. Its IUPAC name is (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID134119589
Molecular FormulaC21H17BrCl2O2
Molecular Weight452.18 g/mol
Exact Mass449.98
IUPAC Name(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC1c2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C21H17BrCl2O2/c1-21(2)16(10-17(23)24)18(21)20(25)26-19-14-6-4-3-5-12(14)13-8-7-11(22)9-15(13)19/h3-10,16,18-19H,1-2H3
InChIKeyAVGJDEOYTLXFBI-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.18
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 134119589) is (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OC1c2ccccc2-c2ccc(Br)cc21.
What is the InChIKey of (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AVGJDEOYTLXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2O2/c1-21(2)16(10-17(23)24)18(21)20(25)26-19-14-6-4-3-5-12(14)13-8-7-11(22)9-15(13)19/h3-10,16,18-19H,1-2H3.
What are the key properties of (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 452.18 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 134119589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).