1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile

C12H11BrFNO — CID 84812777

IUPAC1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CCC2)cc(F)c1Br
InChIInChI=1S/C12H11BrFNO/c1-16-10-6-8(5-9(14)11(10)13)12(7-15)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyARXMFLRONIQGEW-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.54
Rot. Bonds2

About 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile

1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile (PubChem CID 84812777) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
PubChem CID84812777
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CCC2)cc(F)c1Br
InChIInChI=1S/C12H11BrFNO/c1-16-10-6-8(5-9(14)11(10)13)12(7-15)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyARXMFLRONIQGEW-UHFFFAOYSA-N
XLogP3.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84787792
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
1-(3-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carbonitrile
CID 84811736
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950
1-(2-fluoro-6-methoxyphenyl)cyclohexane-1-carbonitrile
CID 158197915
1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
CID 66685213
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile
CID 84809468
1-(2-fluoro-4,6-dimethoxyphenyl)cyclopropane-1-carbonitrile
CID 84787805
1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84799468
1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile
CID 53402677

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile (CID 84812777) is 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile is COc1cc(C2(C#N)CCC2)cc(F)c1Br.
What is the InChIKey of 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile?
The InChIKey is ARXMFLRONIQGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-16-10-6-8(5-9(14)11(10)13)12(7-15)3-2-4-12/h5-6H,2-4H2,1H3.
What are the key properties of 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile?
1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile has a molecular weight of 284.13 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84812777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).