trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate

C18H13Br2Cl3O2 — CID 162410343

IUPACtrans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@@]1(c2ccc(Br)cc2)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H13Br2Cl3O2/c19-13-6-4-12(5-7-13)17(16(24)25-10-18(21,22)23)9-15(17)11-2-1-3-14(20)8-11/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeySCYWOONKLXITAS-NVXWUHKLSA-N
MW527.47 g/mol
LogP6.55
Rot. Bonds4

About trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate

trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate (PubChem CID 162410343) has the molecular formula C18H13Br2Cl3O2 and a molecular weight of 527.47 g/mol. Its IUPAC name is trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
PubChem CID162410343
Molecular FormulaC18H13Br2Cl3O2
Molecular Weight527.47 g/mol
Exact Mass523.83
IUPAC Nametrans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@@]1(c2ccc(Br)cc2)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H13Br2Cl3O2/c19-13-6-4-12(5-7-13)17(16(24)25-10-18(21,22)23)9-15(17)11-2-1-3-14(20)8-11/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeySCYWOONKLXITAS-NVXWUHKLSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
CID 177394993
trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 154715636
cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
CID 162419233
trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
CID 162419377
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
tert-butyl 3-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68647261
cis-(1S,2R)-1-(3-bromophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 58563114
1-(3-bromophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 76831250
1-bromo-3-[(1R)-2,2-difluorocyclopropyl]benzene
CID 97296884
cis-(1R,2S)-2-(3-bromophenyl)-1-ethylcyclopropan-1-amine
CID 90206358
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
cis-(1R,2S)-1-(4-bromophenyl)cyclopropane-1,2-dicarboxylic acid
CID 71482962

Frequently Asked Questions

What is the IUPAC name of trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate (CID 162410343) is trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)[C@@]1(c2ccc(Br)cc2)C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate?
The InChIKey is SCYWOONKLXITAS-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H13Br2Cl3O2/c19-13-6-4-12(5-7-13)17(16(24)25-10-18(21,22)23)9-15(17)11-2-1-3-14(20)8-11/h1-8,15H,9-10H2/t15-,17-/m1/s1.
What are the key properties of trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate?
trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate has a molecular weight of 527.47 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 162410343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).