2-(bromomethyl)-4-fluorobenzonitrile;ethane

C10H11BrFN — CID 144867775

IUPAC2-(bromomethyl)-4-fluorobenzonitrile;ethane
SMILESCC.N#Cc1ccc(F)cc1CBr
InChIInChI=1S/C8H5BrFN.C2H6/c9-4-7-3-8(10)2-1-6(7)5-11;1-2/h1-3H,4H2;1-2H3
InChIKeyMGABTLCBCPWAPS-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.62
Rot. Bonds1

About 2-(bromomethyl)-4-fluorobenzonitrile;ethane

2-(bromomethyl)-4-fluorobenzonitrile;ethane (PubChem CID 144867775) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is 2-(bromomethyl)-4-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name2-(bromomethyl)-4-fluorobenzonitrile;ethane
PubChem CID144867775
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name2-(bromomethyl)-4-fluorobenzonitrile;ethane
SMILESCC.N#Cc1ccc(F)cc1CBr
InChIInChI=1S/C8H5BrFN.C2H6/c9-4-7-3-8(10)2-1-6(7)5-11;1-2/h1-3H,4H2;1-2H3
InChIKeyMGABTLCBCPWAPS-UHFFFAOYSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
CID 171836112
CID 171836112
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-fluorobenzonitrile;ethane?
The IUPAC name of 2-(bromomethyl)-4-fluorobenzonitrile;ethane (CID 144867775) is 2-(bromomethyl)-4-fluorobenzonitrile;ethane.
What is the SMILES notation for 2-(bromomethyl)-4-fluorobenzonitrile;ethane?
The canonical SMILES for 2-(bromomethyl)-4-fluorobenzonitrile;ethane is CC.N#Cc1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-fluorobenzonitrile;ethane?
The InChIKey is MGABTLCBCPWAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN.C2H6/c9-4-7-3-8(10)2-1-6(7)5-11;1-2/h1-3H,4H2;1-2H3.
What are the key properties of 2-(bromomethyl)-4-fluorobenzonitrile;ethane?
2-(bromomethyl)-4-fluorobenzonitrile;ethane has a molecular weight of 244.11 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-fluorobenzonitrile;ethane is sourced from PubChem (CID 144867775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).