3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile

C9H3BrFN — CID 116791084

IUPAC3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile
SMILESN#CC#Cc1ccc(F)cc1Br
InChIInChI=1S/C9H3BrFN/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-4,6H
InChIKeyRQANKXKHBJLKJF-UHFFFAOYSA-N
MW224.03 g/mol
LogP2.46
Rot. Bonds

About 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile

3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile (PubChem CID 116791084) has the molecular formula C9H3BrFN and a molecular weight of 224.03 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile
PubChem CID116791084
Molecular FormulaC9H3BrFN
Molecular Weight224.03 g/mol
Exact Mass222.94
IUPAC Name3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile
SMILESN#CC#Cc1ccc(F)cc1Br
InChIInChI=1S/C9H3BrFN/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-4,6H
InChIKeyRQANKXKHBJLKJF-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-fluorophenyl)ethynyl-trimethylsilane
CID 168984861
3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile
CID 130551270
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile
CID 116791108
3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile
CID 116791098
1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene
CID 71089903
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
3-(2-fluoro-3-methylphenyl)prop-2-ynenitrile
CID 116791062
4-fluoro-2-sulfanylbenzonitrile
CID 86722289
2-bromo-4-fluorophenolate
CID 154609480
2-bromo-5-(3-fluorophenyl)benzonitrile
CID 162689899

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile (CID 116791084) is 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile is N#CC#Cc1ccc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile?
The InChIKey is RQANKXKHBJLKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrFN/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-4,6H.
What are the key properties of 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile?
3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile has a molecular weight of 224.03 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)prop-2-ynenitrile is sourced from PubChem (CID 116791084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).