trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate

C21H20Br2ClFO3 — CID 70577671

IUPACtrans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H]([C@H](Br)[C@@](F)(Cl)Br)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H20Br2ClFO3/c1-20(2)16(18(22)21(23,24)25)17(20)19(26)27-12-13-7-6-10-15(11-13)28-14-8-4-3-5-9-14/h3-11,16-18H,12H2,1-2H3/t16-,17-,18-,21-/m0/s1
InChIKeyCHJSWTDMLIUPQU-NTLWEQJWSA-N
MW534.65 g/mol
LogP6.81
Rot. Bonds7

About trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70577671) has the molecular formula C21H20Br2ClFO3 and a molecular weight of 534.65 g/mol. Its IUPAC name is trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70577671
Molecular FormulaC21H20Br2ClFO3
Molecular Weight534.65 g/mol
Exact Mass531.95
IUPAC Nametrans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H]([C@H](Br)[C@@](F)(Cl)Br)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H20Br2ClFO3/c1-20(2)16(18(22)21(23,24)25)17(20)19(26)27-12-13-7-6-10-15(11-13)28-14-8-4-3-5-9-14/h3-11,16-18H,12H2,1-2H3/t16-,17-,18-,21-/m0/s1
InChIKeyCHJSWTDMLIUPQU-NTLWEQJWSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
CID 87423584
(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 13044731
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
[3-(4-fluorophenoxy)phenyl]methyl 3-[2-(2-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 165340435
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789

Frequently Asked Questions

What is the IUPAC name of trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 70577671) is trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H]([C@H](Br)[C@@](F)(Cl)Br)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CHJSWTDMLIUPQU-NTLWEQJWSA-N. The full InChI is InChI=1S/C21H20Br2ClFO3/c1-20(2)16(18(22)21(23,24)25)17(20)19(26)27-12-13-7-6-10-15(11-13)28-14-8-4-3-5-9-14/h3-11,16-18H,12H2,1-2H3/t16-,17-,18-,21-/m0/s1.
What are the key properties of trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70577671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).