4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene

C10H7BrFN — CID 58762580

IUPAC4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene
SMILES[C-]#[N+]C1(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C10H7BrFN/c1-13-10(4-5-10)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5H2
InChIKeyBLIOUTWGNBMOQY-UHFFFAOYSA-N
MW240.07 g/mol
LogP3.50
Rot. Bonds1

About 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene

4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene (PubChem CID 58762580) has the molecular formula C10H7BrFN and a molecular weight of 240.07 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene
PubChem CID58762580
Molecular FormulaC10H7BrFN
Molecular Weight240.07 g/mol
Exact Mass238.97
IUPAC Name4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene
SMILES[C-]#[N+]C1(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C10H7BrFN/c1-13-10(4-5-10)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5H2
InChIKeyBLIOUTWGNBMOQY-UHFFFAOYSA-N
XLogP3.50
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene (CID 58762580) is 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene is [C-]#[N+]C1(c2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene?
The InChIKey is BLIOUTWGNBMOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN/c1-13-10(4-5-10)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5H2.
What are the key properties of 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene?
4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene has a molecular weight of 240.07 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene is sourced from PubChem (CID 58762580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).