2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile

C11H11BrFN — CID 130133589

IUPAC2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFN/c1-3-11(2,7-14)8-4-9(12)6-10(13)5-8/h4-6H,3H2,1-2H3
InChIKeyDPYNMRMDARINRZ-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.78
Rot. Bonds2

About 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile

2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile (PubChem CID 130133589) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile
PubChem CID130133589
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFN/c1-3-11(2,7-14)8-4-9(12)6-10(13)5-8/h4-6H,3H2,1-2H3
InChIKeyDPYNMRMDARINRZ-UHFFFAOYSA-N
XLogP3.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-dibromophenyl)-2-methylbutanenitrile
CID 130133609
(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
CID 129390929
ethane;2-(4-fluorophenyl)-2-methylbutanenitrile
CID 144811138
2-(4-tert-butylphenyl)-2-methylbutanenitrile
CID 117047788
2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
CID 130133632
2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile
CID 58364008
1-(3-bromo-5-fluorophenyl)-2-methylbutan-2-amine
CID 79702455
2-amino-2-(3,5-dibromophenyl)propanenitrile
CID 130059031
3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile
CID 79130291
2-(2-fluoro-5-methylphenyl)-2-methylbutanenitrile
CID 130133642
2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
CID 118431422

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile (CID 130133589) is 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile is CCC(C)(C#N)c1cc(F)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile?
The InChIKey is DPYNMRMDARINRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-3-11(2,7-14)8-4-9(12)6-10(13)5-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile?
2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile has a molecular weight of 256.12 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile is sourced from PubChem (CID 130133589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).