trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H21Br2F3O3 — CID 89179584

IUPACtrans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]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-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H21Br2F3O3/c1-13-15(12-30-21(29)20-18(11-19(24)25)22(20,2)3)7-5-9-17(13)14-6-4-8-16(10-14)31-23(26,27)28/h4-11,18,20H,12H2,1-3H3/t18-,20-/m0/s1
InChIKeyBCJIIJUNUFYCHN-ICSRJNTNSA-N
MW562.22 g/mol
LogP7.51
Rot. Bonds6

About trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179584) has the molecular formula C23H21Br2F3O3 and a molecular weight of 562.22 g/mol. Its IUPAC name is trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89179584
Molecular FormulaC23H21Br2F3O3
Molecular Weight562.22 g/mol
Exact Mass559.98
IUPAC Nametrans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]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-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H21Br2F3O3/c1-13-15(12-30-21(29)20-18(11-19(24)25)22(20,2)3)7-5-9-17(13)14-6-4-8-16(10-14)31-23(26,27)28/h4-11,18,20H,12H2,1-3H3/t18-,20-/m0/s1
InChIKeyBCJIIJUNUFYCHN-ICSRJNTNSA-N
XLogP7.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.22
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179658
(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13187215
(2-methyl-3-phenylphenyl)methyl 3-[(E)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20605263
[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123409097
(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123139917
[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13245914
[2-(fluoromethyl)-3-thiophen-2-ylphenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123367645
[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88736103
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102061024
cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88521546
trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 66575671
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036

Frequently Asked Questions

What is the IUPAC name of trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89179584) is trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]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-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BCJIIJUNUFYCHN-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H21Br2F3O3/c1-13-15(12-30-21(29)20-18(11-19(24)25)22(20,2)3)7-5-9-17(13)14-6-4-8-16(10-14)31-23(26,27)28/h4-11,18,20H,12H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 562.22 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).