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

C16H13FN2O — CID 71865387

IUPAC3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
SMILESN#Cc1ccc(N[C@@H]2c3ccccc3C[C@@H]2O)c(F)c1
InChIInChI=1S/C16H13FN2O/c17-13-7-10(9-18)5-6-14(13)19-16-12-4-2-1-3-11(12)8-15(16)20/h1-7,15-16,19-20H,8H2/t15-,16+/m0/s1
InChIKeyBNAYPENAHBXGKM-JKSUJKDBSA-N
MW268.29 g/mol
LogP2.77
Rot. Bonds2

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

3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile (PubChem CID 71865387) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
PubChem CID71865387
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile
SMILESN#Cc1ccc(N[C@@H]2c3ccccc3C[C@@H]2O)c(F)c1
InChIInChI=1S/C16H13FN2O/c17-13-7-10(9-18)5-6-14(13)19-16-12-4-2-1-3-11(12)8-15(16)20/h1-7,15-16,19-20H,8H2/t15-,16+/m0/s1
InChIKeyBNAYPENAHBXGKM-JKSUJKDBSA-N
XLogP2.77
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile (CID 71865387) is 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile is N#Cc1ccc(N[C@@H]2c3ccccc3C[C@@H]2O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
The InChIKey is BNAYPENAHBXGKM-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-13-7-10(9-18)5-6-14(13)19-16-12-4-2-1-3-11(12)8-15(16)20/h1-7,15-16,19-20H,8H2/t15-,16+/m0/s1.
What are the key properties of 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile?
3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile has a molecular weight of 268.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]benzonitrile is sourced from PubChem (CID 71865387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).