3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile

C10H8Br2FN — CID 63215666

IUPAC3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile
SMILESN#CC(CBr)Cc1ccc(F)cc1Br
InChIInChI=1S/C10H8Br2FN/c11-5-7(6-14)3-8-1-2-9(13)4-10(8)12/h1-2,4,7H,3,5H2
InChIKeySYUNUVKXYXQBBS-UHFFFAOYSA-N
MW320.99 g/mol
LogP3.67
Rot. Bonds3

About 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile

3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile (PubChem CID 63215666) has the molecular formula C10H8Br2FN and a molecular weight of 320.99 g/mol. Its IUPAC name is 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile.

Molecular Properties

Compound Name3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile
PubChem CID63215666
Molecular FormulaC10H8Br2FN
Molecular Weight320.99 g/mol
Exact Mass318.90
IUPAC Name3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile
SMILESN#CC(CBr)Cc1ccc(F)cc1Br
InChIInChI=1S/C10H8Br2FN/c11-5-7(6-14)3-8-1-2-9(13)4-10(8)12/h1-2,4,7H,3,5H2
InChIKeySYUNUVKXYXQBBS-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.99
LogP ≤ 53.67
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-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927
1-(2-bromo-4-fluorophenyl)-3-(2,4-difluorophenyl)propan-2-ol
CID 64561385
1,2-bis(2-bromo-4-fluorophenyl)ethanamine
CID 115843294
3-(2-bromo-4-fluorophenyl)-2-chloropropanal
CID 62395523
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
3-(2-bromo-4-fluorophenyl)-1-chloro-1,1-difluoropropan-2-ol
CID 112575189
1-(2-bromo-4-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 63420117
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
2-[(2-bromo-4-fluorophenyl)methyl]-3-(4-fluorophenyl)propan-1-amine
CID 62529583
[1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105202997

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile?
The IUPAC name of 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile (CID 63215666) is 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile.
What is the SMILES notation for 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile?
The canonical SMILES for 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile is N#CC(CBr)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile?
The InChIKey is SYUNUVKXYXQBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2FN/c11-5-7(6-14)3-8-1-2-9(13)4-10(8)12/h1-2,4,7H,3,5H2.
What are the key properties of 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile?
3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile has a molecular weight of 320.99 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile is sourced from PubChem (CID 63215666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).