1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile

C11H11BrFN — CID 129056529

IUPAC1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2=CC(Br)C(F)C=C2)CCC1
InChIInChI=1S/C11H11BrFN/c12-9-6-8(2-3-10(9)13)11(7-14)4-1-5-11/h2-3,6,9-10H,1,4-5H2
InChIKeyMDRDOUQBQVWIBQ-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.28
Rot. Bonds1

About 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile

1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile (PubChem CID 129056529) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
PubChem CID129056529
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2=CC(Br)C(F)C=C2)CCC1
InChIInChI=1S/C11H11BrFN/c12-9-6-8(2-3-10(9)13)11(7-14)4-1-5-11/h2-3,6,9-10H,1,4-5H2
InChIKeyMDRDOUQBQVWIBQ-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile (CID 129056529) is 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile is N#CC1(C2=CC(Br)C(F)C=C2)CCC1.
What is the InChIKey of 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The InChIKey is MDRDOUQBQVWIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c12-9-6-8(2-3-10(9)13)11(7-14)4-1-5-11/h2-3,6,9-10H,1,4-5H2.
What are the key properties of 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile has a molecular weight of 256.12 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 129056529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).