cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate

C13H12BrFO3 — CID 102131959

IUPACcis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrFO3/c1-2-18-12(17)13(15)7-10(13)11(16)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3/t10-,13-/m0/s1
InChIKeyGFVOVBBNGPAXJY-GWCFXTLKSA-N
MW315.14 g/mol
LogP2.92
Rot. Bonds4

About cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate

cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate (PubChem CID 102131959) has the molecular formula C13H12BrFO3 and a molecular weight of 315.14 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate
PubChem CID102131959
Molecular FormulaC13H12BrFO3
Molecular Weight315.14 g/mol
Exact Mass314.00
IUPAC Namecis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrFO3/c1-2-18-12(17)13(15)7-10(13)11(16)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3/t10-,13-/m0/s1
InChIKeyGFVOVBBNGPAXJY-GWCFXTLKSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-ethyl (1S,2S)-1-fluoro-2-(naphthalene-1-carbonyl)cyclopropane-1-carboxylate
CID 102131963
ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 167107798
ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 171814912
(2,2-difluorocyclopropyl)-(4-methylphenyl)methanone
CID 121222554
ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 99682372
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 140860812
trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate
CID 156767207
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate (CID 102131959) is cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate is CCOC(=O)[C@]1(F)C[C@H]1C(=O)c1ccc(Br)cc1.
What is the InChIKey of cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate?
The InChIKey is GFVOVBBNGPAXJY-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H12BrFO3/c1-2-18-12(17)13(15)7-10(13)11(16)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3/t10-,13-/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate has a molecular weight of 315.14 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 102131959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).