3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile

C19H12BrFN2O2 — CID 131999072

IUPAC3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile
SMILESCC(=O)c1ccc(C#N)cc1Cc1cc(C#N)cc(F)c1C(=O)CBr
InChIInChI=1S/C19H12BrFN2O2/c1-11(24)16-3-2-12(9-22)4-14(16)7-15-5-13(10-23)6-17(21)19(15)18(25)8-20/h2-6H,7-8H2,1H3
InChIKeyPWKZASJSYFATGP-UHFFFAOYSA-N
MW399.22 g/mol
LogP3.94
Rot. Bonds5

About 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile

3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile (PubChem CID 131999072) has the molecular formula C19H12BrFN2O2 and a molecular weight of 399.22 g/mol. Its IUPAC name is 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile
PubChem CID131999072
Molecular FormulaC19H12BrFN2O2
Molecular Weight399.22 g/mol
Exact Mass398.01
IUPAC Name3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile
SMILESCC(=O)c1ccc(C#N)cc1Cc1cc(C#N)cc(F)c1C(=O)CBr
InChIInChI=1S/C19H12BrFN2O2/c1-11(24)16-3-2-12(9-22)4-14(16)7-15-5-13(10-23)6-17(21)19(15)18(25)8-20/h2-6H,7-8H2,1H3
InChIKeyPWKZASJSYFATGP-UHFFFAOYSA-N
XLogP3.94
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
4-cyano-2-fluorobenzoyl fluoride
CID 11469289
1-(4-acetyl-3-fluorophenyl)-2-bromoethanone
CID 19853167
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
3-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile?
The IUPAC name of 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile (CID 131999072) is 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile is CC(=O)c1ccc(C#N)cc1Cc1cc(C#N)cc(F)c1C(=O)CBr.
What is the InChIKey of 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile?
The InChIKey is PWKZASJSYFATGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN2O2/c1-11(24)16-3-2-12(9-22)4-14(16)7-15-5-13(10-23)6-17(21)19(15)18(25)8-20/h2-6H,7-8H2,1H3.
What are the key properties of 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile?
3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile has a molecular weight of 399.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile is sourced from PubChem (CID 131999072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).