trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate

C12H12BrFO2 — CID 134431007

IUPACtrans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFO2/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9H,2,6H2,1H3/t8-,9+/m1/s1
InChIKeyHIKWCNBMCJQIKR-BDAKNGLRSA-N
MW287.13 g/mol
LogP3.25
Rot. Bonds3

About trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 134431007) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID134431007
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Nametrans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFO2/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9H,2,6H2,1H3/t8-,9+/m1/s1
InChIKeyHIKWCNBMCJQIKR-BDAKNGLRSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate (CID 134431007) is trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(Br)c(F)c1.
What is the InChIKey of trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is HIKWCNBMCJQIKR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9H,2,6H2,1H3/t8-,9+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 287.13 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 134431007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).