4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile

C18H16F2N2O2 — CID 133458146

IUPAC4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(C)(O)c2ccc(F)cc2F)c1
InChIInChI=1S/C18H16F2N2O2/c1-11(23)12-3-4-13(9-21)17(7-12)22-10-18(2,24)15-6-5-14(19)8-16(15)20/h3-8,22,24H,10H2,1-2H3
InChIKeyCOVAAUYPVFGLQF-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.36
Rot. Bonds5

About 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile

4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 133458146) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile
PubChem CID133458146
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(C)(O)c2ccc(F)cc2F)c1
InChIInChI=1S/C18H16F2N2O2/c1-11(23)12-3-4-13(9-21)17(7-12)22-10-18(2,24)15-6-5-14(19)8-16(15)20/h3-8,22,24H,10H2,1-2H3
InChIKeyCOVAAUYPVFGLQF-UHFFFAOYSA-N
XLogP3.36
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile
CID 133456835
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-acetamido-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]benzamide
CID 96549083
4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
CID 133457809
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-propylsulfanylacetamide
CID 111335334
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 95627810
1-(cyclopropylamino)-2-(2,4-difluorophenyl)propan-2-ol
CID 62772825
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-hydroxy-4-methylbenzamide
CID 110014829
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile (CID 133458146) is 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC(C)(O)c2ccc(F)cc2F)c1.
What is the InChIKey of 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is COVAAUYPVFGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-11(23)12-3-4-13(9-21)17(7-12)22-10-18(2,24)15-6-5-14(19)8-16(15)20/h3-8,22,24H,10H2,1-2H3.
What are the key properties of 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile?
4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 330.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 133458146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).