4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile

C18H15FN2O — CID 133456756

IUPAC4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCc2cc(F)ccc21
InChIInChI=1S/C18H15FN2O/c1-11(22)15-5-2-12(10-20)8-18(15)21-17-7-3-13-9-14(19)4-6-16(13)17/h2,4-6,8-9,17,21H,3,7H2,1H3
InChIKeyZTIUXSQVHPCLAI-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.00
Rot. Bonds3

About 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile

4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile (PubChem CID 133456756) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
PubChem CID133456756
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCc2cc(F)ccc21
InChIInChI=1S/C18H15FN2O/c1-11(22)15-5-2-12(10-20)8-18(15)21-17-7-3-13-9-14(19)4-6-16(13)17/h2,4-6,8-9,17,21H,3,7H2,1H3
InChIKeyZTIUXSQVHPCLAI-UHFFFAOYSA-N
XLogP4.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile (CID 133456756) is 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile is CC(=O)c1ccc(C#N)cc1NC1CCc2cc(F)ccc21.
What is the InChIKey of 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
The InChIKey is ZTIUXSQVHPCLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-11(22)15-5-2-12(10-20)8-18(15)21-17-7-3-13-9-14(19)4-6-16(13)17/h2,4-6,8-9,17,21H,3,7H2,1H3.
What are the key properties of 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile has a molecular weight of 294.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile is sourced from PubChem (CID 133456756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).