(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H21Br2FO2 — CID 123139917

IUPAC(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(-c2ccccc2)ccc(F)c1COC(=O)C1C(C=C(Br)Br)C1(C)C
InChIInChI=1S/C22H21Br2FO2/c1-13-15(14-7-5-4-6-8-14)9-10-18(25)16(13)12-27-21(26)20-17(11-19(23)24)22(20,2)3/h4-11,17,20H,12H2,1-3H3
InChIKeyDBPWVHAGSJYFCG-UHFFFAOYSA-N
MW496.21 g/mol
LogP6.75
Rot. Bonds5

About (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123139917) has the molecular formula C22H21Br2FO2 and a molecular weight of 496.21 g/mol. Its IUPAC name is (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123139917
Molecular FormulaC22H21Br2FO2
Molecular Weight496.21 g/mol
Exact Mass493.99
IUPAC Name(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(-c2ccccc2)ccc(F)c1COC(=O)C1C(C=C(Br)Br)C1(C)C
InChIInChI=1S/C22H21Br2FO2/c1-13-15(14-7-5-4-6-8-14)9-10-18(25)16(13)12-27-21(26)20-17(11-19(23)24)22(20,2)3/h4-11,17,20H,12H2,1-3H3
InChIKeyDBPWVHAGSJYFCG-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.21
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123139917) is (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(-c2ccccc2)ccc(F)c1COC(=O)C1C(C=C(Br)Br)C1(C)C.
What is the InChIKey of (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is DBPWVHAGSJYFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2FO2/c1-13-15(14-7-5-4-6-8-14)9-10-18(25)16(13)12-27-21(26)20-17(11-19(23)24)22(20,2)3/h4-11,17,20H,12H2,1-3H3.
What are the key properties of (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 496.21 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123139917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).