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

C16H12BrFN2 — CID 107797461

IUPAC4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC1CCc2c(F)cccc21
InChIInChI=1S/C16H12BrFN2/c17-11-5-4-10(9-19)16(8-11)20-15-7-6-12-13(15)2-1-3-14(12)18/h1-5,8,15,20H,6-7H2
InChIKeyFOUMQMLOLVYHCL-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.56
Rot. Bonds2

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

4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile (PubChem CID 107797461) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
PubChem CID107797461
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC1CCc2c(F)cccc21
InChIInChI=1S/C16H12BrFN2/c17-11-5-4-10(9-19)16(8-11)20-15-7-6-12-13(15)2-1-3-14(12)18/h1-5,8,15,20H,6-7H2
InChIKeyFOUMQMLOLVYHCL-UHFFFAOYSA-N
XLogP4.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile (CID 107797461) is 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile is N#Cc1ccc(Br)cc1NC1CCc2c(F)cccc21.
What is the InChIKey of 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
The InChIKey is FOUMQMLOLVYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-11-5-4-10(9-19)16(8-11)20-15-7-6-12-13(15)2-1-3-14(12)18/h1-5,8,15,20H,6-7H2.
What are the key properties of 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile?
4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile has a molecular weight of 331.19 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile is sourced from PubChem (CID 107797461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).