methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate

C13H14BrFO2 — CID 123601380

IUPACmethyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
SMILESCCC1C(c2ccc(Br)cc2)C1(F)C(=O)OC
InChIInChI=1S/C13H14BrFO2/c1-3-10-11(13(10,15)12(16)17-2)8-4-6-9(14)7-5-8/h4-7,10-11H,3H2,1-2H3
InChIKeyWLKZCXAWJJVELX-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.45
Rot. Bonds3

About methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate

methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate (PubChem CID 123601380) has the molecular formula C13H14BrFO2 and a molecular weight of 301.16 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
PubChem CID123601380
Molecular FormulaC13H14BrFO2
Molecular Weight301.16 g/mol
Exact Mass300.02
IUPAC Namemethyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
SMILESCCC1C(c2ccc(Br)cc2)C1(F)C(=O)OC
InChIInChI=1S/C13H14BrFO2/c1-3-10-11(13(10,15)12(16)17-2)8-4-6-9(14)7-5-8/h4-7,10-11H,3H2,1-2H3
InChIKeyWLKZCXAWJJVELX-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669
ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 171814912
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate
CID 69094601
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid
CID 171814856
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
3-(4-bromophenyl)-2,2-difluoro-N,N,1-trimethylcyclopropane-1-carboxamide
CID 178080234

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate (CID 123601380) is methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate is CCC1C(c2ccc(Br)cc2)C1(F)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate?
The InChIKey is WLKZCXAWJJVELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-3-10-11(13(10,15)12(16)17-2)8-4-6-9(14)7-5-8/h4-7,10-11H,3H2,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate?
methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate has a molecular weight of 301.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 123601380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).