4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile

C11H9BrFNO — CID 81436582

IUPAC4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H9BrFNO/c1-7(4-5-14)11(15)8-2-3-9(12)10(13)6-8/h2-3,6-7H,4H2,1H3
InChIKeyYYUZMZXTVDRTRD-UHFFFAOYSA-N
MW270.10 g/mol
LogP3.32
Rot. Bonds3

About 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile

4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 81436582) has the molecular formula C11H9BrFNO and a molecular weight of 270.10 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
PubChem CID81436582
Molecular FormulaC11H9BrFNO
Molecular Weight270.10 g/mol
Exact Mass268.99
IUPAC Name4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H9BrFNO/c1-7(4-5-14)11(15)8-2-3-9(12)10(13)6-8/h2-3,6-7H,4H2,1H3
InChIKeyYYUZMZXTVDRTRD-UHFFFAOYSA-N
XLogP3.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
CID 66480613
1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
CID 115788058
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785666
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
3-(4-bromo-3-fluorophenyl)-3-hydroxypropanenitrile
CID 81441405
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
4-bromo-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030765

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile (CID 81436582) is 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile is CC(CC#N)C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is YYUZMZXTVDRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO/c1-7(4-5-14)11(15)8-2-3-9(12)10(13)6-8/h2-3,6-7H,4H2,1H3.
What are the key properties of 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 270.10 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 81436582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).