2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene

C11H5BrFNS — CID 171734913

IUPAC2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene
SMILES[C-]#[N+]c1ccc(-c2ccsc2Br)cc1F
InChIInChI=1S/C11H5BrFNS/c1-14-10-3-2-7(6-9(10)13)8-4-5-15-11(8)12/h2-6H
InChIKeyQLVXAJUGUWMMKQ-UHFFFAOYSA-N
MW282.14 g/mol
LogP4.87
Rot. Bonds1

About 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene

2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene (PubChem CID 171734913) has the molecular formula C11H5BrFNS and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene.

Molecular Properties

Compound Name2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene
PubChem CID171734913
Molecular FormulaC11H5BrFNS
Molecular Weight282.14 g/mol
Exact Mass280.93
IUPAC Name2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene
SMILES[C-]#[N+]c1ccc(-c2ccsc2Br)cc1F
InChIInChI=1S/C11H5BrFNS/c1-14-10-3-2-7(6-9(10)13)8-4-5-15-11(8)12/h2-6H
InChIKeyQLVXAJUGUWMMKQ-UHFFFAOYSA-N
XLogP4.87
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene?
The IUPAC name of 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene (CID 171734913) is 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene.
What is the SMILES notation for 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene?
The canonical SMILES for 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene is [C-]#[N+]c1ccc(-c2ccsc2Br)cc1F.
What is the InChIKey of 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene?
The InChIKey is QLVXAJUGUWMMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrFNS/c1-14-10-3-2-7(6-9(10)13)8-4-5-15-11(8)12/h2-6H.
What are the key properties of 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene?
2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene has a molecular weight of 282.14 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-fluoro-4-isocyanophenyl)thiophene is sourced from PubChem (CID 171734913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).