5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile

C9H9BrFNS — CID 70150386

IUPAC5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile
SMILESN#Cc1sc(Br)cc1CCCCF
InChIInChI=1S/C9H9BrFNS/c10-9-5-7(3-1-2-4-11)8(6-12)13-9/h5H,1-4H2
InChIKeyLHYRMFFQEAMMAI-UHFFFAOYSA-N
MW262.15 g/mol
LogP3.67
Rot. Bonds4

About 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile

5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile (PubChem CID 70150386) has the molecular formula C9H9BrFNS and a molecular weight of 262.15 g/mol. Its IUPAC name is 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile
PubChem CID70150386
Molecular FormulaC9H9BrFNS
Molecular Weight262.15 g/mol
Exact Mass260.96
IUPAC Name5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile
SMILESN#Cc1sc(Br)cc1CCCCF
InChIInChI=1S/C9H9BrFNS/c10-9-5-7(3-1-2-4-11)8(6-12)13-9/h5H,1-4H2
InChIKeyLHYRMFFQEAMMAI-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile?
The IUPAC name of 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile (CID 70150386) is 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile is N#Cc1sc(Br)cc1CCCCF.
What is the InChIKey of 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile?
The InChIKey is LHYRMFFQEAMMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNS/c10-9-5-7(3-1-2-4-11)8(6-12)13-9/h5H,1-4H2.
What are the key properties of 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile?
5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile has a molecular weight of 262.15 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluorobutyl)thiophene-2-carbonitrile is sourced from PubChem (CID 70150386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).