2-(2-bromo-4-fluorophenyl)pentanenitrile

C11H11BrFN — CID 174591247

IUPAC2-(2-bromo-4-fluorophenyl)pentanenitrile
SMILESCCCC(C#N)c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrFN/c1-2-3-8(7-14)10-5-4-9(13)6-11(10)12/h4-6,8H,2-3H2,1H3
InChIKeyZIGYDCNSZJIHIA-UHFFFAOYSA-N
MW256.12 g/mol
LogP4.00
Rot. Bonds3

About 2-(2-bromo-4-fluorophenyl)pentanenitrile

2-(2-bromo-4-fluorophenyl)pentanenitrile (PubChem CID 174591247) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)pentanenitrile.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)pentanenitrile
PubChem CID174591247
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name2-(2-bromo-4-fluorophenyl)pentanenitrile
SMILESCCCC(C#N)c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrFN/c1-2-3-8(7-14)10-5-4-9(13)6-11(10)12/h4-6,8H,2-3H2,1H3
InChIKeyZIGYDCNSZJIHIA-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221
1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 114059954
1-(2-bromo-4-fluorophenyl)-N-propylpent-4-yn-1-amine
CID 115859080
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 83988354
(1S)-1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 103694433
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)pentanenitrile?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)pentanenitrile (CID 174591247) is 2-(2-bromo-4-fluorophenyl)pentanenitrile.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)pentanenitrile?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)pentanenitrile is CCCC(C#N)c1ccc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)pentanenitrile?
The InChIKey is ZIGYDCNSZJIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-2-3-8(7-14)10-5-4-9(13)6-11(10)12/h4-6,8H,2-3H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)pentanenitrile?
2-(2-bromo-4-fluorophenyl)pentanenitrile has a molecular weight of 256.12 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)pentanenitrile is sourced from PubChem (CID 174591247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).