methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate

C15H18BrFO2 — CID 83933943

IUPACmethyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate
SMILESCCC(CC1CC1C(=O)OC)c1cc(Br)ccc1F
InChIInChI=1S/C15H18BrFO2/c1-3-9(6-10-7-13(10)15(18)19-2)12-8-11(16)4-5-14(12)17/h4-5,8-10,13H,3,6-7H2,1-2H3
InChIKeyBDPDEEGBXQNDCK-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.28
Rot. Bonds5

About methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate

methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate (PubChem CID 83933943) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate
PubChem CID83933943
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Namemethyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate
SMILESCCC(CC1CC1C(=O)OC)c1cc(Br)ccc1F
InChIInChI=1S/C15H18BrFO2/c1-3-9(6-10-7-13(10)15(18)19-2)12-8-11(16)4-5-14(12)17/h4-5,8-10,13H,3,6-7H2,1-2H3
InChIKeyBDPDEEGBXQNDCK-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylate
CID 83923519
methyl 2-[2-(2,6-dichlorophenyl)butyl]cyclopropane-1-carboxylate
CID 83924997
methyl 2-[2-(2,3-difluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83925556
methyl 2-[2-[2-(2-methylpropoxy)phenyl]butyl]cyclopropane-1-carboxylate
CID 83932519
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
5-(5-bromo-2-fluorophenyl)heptane-2,3-diol
CID 83933935
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl 2-[2-(4-ethoxy-3-methoxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83938424
methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate
CID 121364107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate (CID 83933943) is methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate is CCC(CC1CC1C(=O)OC)c1cc(Br)ccc1F.
What is the InChIKey of methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate?
The InChIKey is BDPDEEGBXQNDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c1-3-9(6-10-7-13(10)15(18)19-2)12-8-11(16)4-5-14(12)17/h4-5,8-10,13H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate?
methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate has a molecular weight of 329.21 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 83933943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).