3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile

C16H12F2N2O — CID 133447944

IUPAC3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
SMILESN#Cc1cc(F)c(N[C@H]2c3ccccc3C[C@H]2O)c(F)c1
InChIInChI=1S/C16H12F2N2O/c17-12-5-9(8-19)6-13(18)16(12)20-15-11-4-2-1-3-10(11)7-14(15)21/h1-6,14-15,20-21H,7H2/t14-,15+/m1/s1
InChIKeyWXICYLBNYUCLRN-CABCVRRESA-N
MW286.28 g/mol
LogP2.91
Rot. Bonds2

About 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile

3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile (PubChem CID 133447944) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
PubChem CID133447944
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC Name3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
SMILESN#Cc1cc(F)c(N[C@H]2c3ccccc3C[C@H]2O)c(F)c1
InChIInChI=1S/C16H12F2N2O/c17-12-5-9(8-19)6-13(18)16(12)20-15-11-4-2-1-3-10(11)7-14(15)21/h1-6,14-15,20-21H,7H2/t14-,15+/m1/s1
InChIKeyWXICYLBNYUCLRN-CABCVRRESA-N
XLogP2.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile (CID 133447944) is 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile is N#Cc1cc(F)c(N[C@H]2c3ccccc3C[C@H]2O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
The InChIKey is WXICYLBNYUCLRN-CABCVRRESA-N. The full InChI is InChI=1S/C16H12F2N2O/c17-12-5-9(8-19)6-13(18)16(12)20-15-11-4-2-1-3-10(11)7-14(15)21/h1-6,14-15,20-21H,7H2/t14-,15+/m1/s1.
What are the key properties of 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile has a molecular weight of 286.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile is sourced from PubChem (CID 133447944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).