1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile

C11H8BrClFN — CID 84814477

IUPAC1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(Br)c(Cl)cc2F)CCC1
InChIInChI=1S/C11H8BrClFN/c12-8-4-7(10(14)5-9(8)13)11(6-15)2-1-3-11/h4-5H,1-3H2
InChIKeyWLGNXIAHQOLNDX-UHFFFAOYSA-N
MW288.55 g/mol
LogP4.19
Rot. Bonds1

About 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile

1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile (PubChem CID 84814477) has the molecular formula C11H8BrClFN and a molecular weight of 288.55 g/mol. Its IUPAC name is 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile
PubChem CID84814477
Molecular FormulaC11H8BrClFN
Molecular Weight288.55 g/mol
Exact Mass286.95
IUPAC Name1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(Br)c(Cl)cc2F)CCC1
InChIInChI=1S/C11H8BrClFN/c12-8-4-7(10(14)5-9(8)13)11(6-15)2-1-3-11/h4-5H,1-3H2
InChIKeyWLGNXIAHQOLNDX-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.55
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile (CID 84814477) is 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile is N#CC1(c2cc(Br)c(Cl)cc2F)CCC1.
What is the InChIKey of 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile?
The InChIKey is WLGNXIAHQOLNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN/c12-8-4-7(10(14)5-9(8)13)11(6-15)2-1-3-11/h4-5H,1-3H2.
What are the key properties of 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile?
1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile has a molecular weight of 288.55 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chloro-2-fluorophenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84814477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).