methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate

C12H12BrFO2 — CID 116989068

IUPACmethyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Br)c(F)c2)CCC1
InChIInChI=1S/C12H12BrFO2/c1-16-11(15)12(5-2-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyRFUPIBAUUXLEDT-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.18
Rot. Bonds2

About methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate

methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 116989068) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID116989068
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Namemethyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Br)c(F)c2)CCC1
InChIInChI=1S/C12H12BrFO2/c1-16-11(15)12(5-2-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyRFUPIBAUUXLEDT-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
1-[1-(4-bromo-3-fluorophenyl)cyclopentyl]ethanone
CID 117046363
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(4-cyano-3-fluorophenyl)cyclopropane-1-carboxylate
CID 58915196
methyl 1-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxylate
CID 116963948
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate (CID 116989068) is methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Br)c(F)c2)CCC1.
What is the InChIKey of methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is RFUPIBAUUXLEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-16-11(15)12(5-2-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate?
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 287.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).