1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile

C11H8BrF2N — CID 84809468

IUPAC1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(Br)c(F)cc2F)CCC1
InChIInChI=1S/C11H8BrF2N/c12-8-4-7(9(13)5-10(8)14)11(6-15)2-1-3-11/h4-5H,1-3H2
InChIKeyVBYKKGVGIUUKGH-UHFFFAOYSA-N
MW272.09 g/mol
LogP3.67
Rot. Bonds1

About 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile

1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile (PubChem CID 84809468) has the molecular formula C11H8BrF2N and a molecular weight of 272.09 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile
PubChem CID84809468
Molecular FormulaC11H8BrF2N
Molecular Weight272.09 g/mol
Exact Mass270.98
IUPAC Name1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(Br)c(F)cc2F)CCC1
InChIInChI=1S/C11H8BrF2N/c12-8-4-7(9(13)5-10(8)14)11(6-15)2-1-3-11/h4-5H,1-3H2
InChIKeyVBYKKGVGIUUKGH-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile
CID 84814477
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794
1-(4-bromo-2-fluorophenyl)cyclopropane-1-carbonitrile
CID 58762329
1-(5-bromo-2,4-difluorophenyl)cyclopentan-1-amine
CID 84810883
1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile
CID 84787841
1-(2-fluoro-4-formylphenyl)cyclopropane-1-carbonitrile
CID 177016890
1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carbonitrile
CID 91618990
1-(2,3-difluorophenyl)cyclopentane-1-carbonitrile
CID 83412405
1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84812777
1-(4,5-difluoro-2-methylphenyl)cyclopropane-1-carbonitrile
CID 84772596
1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84799468
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile (CID 84809468) is 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile is N#CC1(c2cc(Br)c(F)cc2F)CCC1.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile?
The InChIKey is VBYKKGVGIUUKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N/c12-8-4-7(9(13)5-10(8)14)11(6-15)2-1-3-11/h4-5H,1-3H2.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile?
1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile has a molecular weight of 272.09 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84809468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).