4-(2-bromo-4-fluorophenyl)but-3-enenitrile

C10H7BrFN — CID 170800735

IUPAC4-(2-bromo-4-fluorophenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(F)cc1Br
InChIInChI=1S/C10H7BrFN/c11-10-7-9(12)5-4-8(10)3-1-2-6-13/h1,3-5,7H,2H2
InChIKeyZMBXMQZKHAEVFS-UHFFFAOYSA-N
MW240.08 g/mol
LogP3.52
Rot. Bonds2

About 4-(2-bromo-4-fluorophenyl)but-3-enenitrile

4-(2-bromo-4-fluorophenyl)but-3-enenitrile (PubChem CID 170800735) has the molecular formula C10H7BrFN and a molecular weight of 240.08 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)but-3-enenitrile
PubChem CID170800735
Molecular FormulaC10H7BrFN
Molecular Weight240.08 g/mol
Exact Mass238.97
IUPAC Name4-(2-bromo-4-fluorophenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(F)cc1Br
InChIInChI=1S/C10H7BrFN/c11-10-7-9(12)5-4-8(10)3-1-2-6-13/h1,3-5,7H,2H2
InChIKeyZMBXMQZKHAEVFS-UHFFFAOYSA-N
XLogP3.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(5-fluoro-2-formylphenyl)but-3-enenitrile
CID 170799544
3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
CID 169456209
4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
CID 170800071
4-(2,4,5-trifluorophenyl)but-3-enenitrile
CID 170799476
4-(4-bromo-2-methylphenyl)but-3-enenitrile
CID 170800723
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene
CID 169084870
4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile
CID 170799973
4-(2-fluoro-3-methylphenyl)but-3-enenitrile
CID 170799198
4-(4-amino-3-bromophenyl)but-3-enenitrile
CID 170800749
4-(3-fluoro-2-methylphenyl)but-3-enenitrile
CID 170799207
4-(2-bromo-3-pyridinyl)but-3-enenitrile
CID 170800714

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)but-3-enenitrile?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)but-3-enenitrile (CID 170800735) is 4-(2-bromo-4-fluorophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)but-3-enenitrile?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)but-3-enenitrile is N#CCC=Cc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)but-3-enenitrile?
The InChIKey is ZMBXMQZKHAEVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN/c11-10-7-9(12)5-4-8(10)3-1-2-6-13/h1,3-5,7H,2H2.
What are the key properties of 4-(2-bromo-4-fluorophenyl)but-3-enenitrile?
4-(2-bromo-4-fluorophenyl)but-3-enenitrile has a molecular weight of 240.08 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)but-3-enenitrile is sourced from PubChem (CID 170800735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).