4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile

C10H7BrFNO — CID 43608246

IUPAC4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H7BrFNO/c11-7-3-4-9(12)8(6-7)10(14)2-1-5-13/h3-4,6H,1-2H2
InChIKeyWUVTZFWPRMASNM-UHFFFAOYSA-N
MW256.07 g/mol
LogP3.07
Rot. Bonds3

About 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile

4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile (PubChem CID 43608246) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
PubChem CID43608246
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H7BrFNO/c11-7-3-4-9(12)8(6-7)10(14)2-1-5-13/h3-4,6H,1-2H2
InChIKeyWUVTZFWPRMASNM-UHFFFAOYSA-N
XLogP3.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
1-(5-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 114894242
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
1-(5-bromo-2-fluorophenyl)-3-cyclopentylpropan-1-one
CID 115784576
5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
CID 63284457
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
CID 60955236
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one
CID 79021474
4-(2,4-dichlorophenyl)-4-oxobutanenitrile
CID 43608235
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
2-(2-bromo-3-fluorophenyl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894273
1-(5-bromo-2-fluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 82050209

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile (CID 43608246) is 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile is N#CCCC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile?
The InChIKey is WUVTZFWPRMASNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c11-7-3-4-9(12)8(6-7)10(14)2-1-5-13/h3-4,6H,1-2H2.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile?
4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile has a molecular weight of 256.07 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile is sourced from PubChem (CID 43608246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).