2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile

C16H15FN2O2 — CID 100679768

IUPAC2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C16H15FN2O2/c17-15-2-1-3-16(14(15)9-18)19-12(10-20)8-11-4-6-13(21)7-5-11/h1-7,12,19-21H,8,10H2/t12-/m0/s1
InChIKeyFXYJWSNIXLEMKD-LBPRGKRZSA-N
MW286.31 g/mol
LogP2.42
Rot. Bonds5

About 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile

2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile (PubChem CID 100679768) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile
PubChem CID100679768
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C16H15FN2O2/c17-15-2-1-3-16(14(15)9-18)19-12(10-20)8-11-4-6-13(21)7-5-11/h1-7,12,19-21H,8,10H2/t12-/m0/s1
InChIKeyFXYJWSNIXLEMKD-LBPRGKRZSA-N
XLogP2.42
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
CID 43580259
2-fluoro-6-[1-(2-hydroxyphenyl)ethylamino]benzonitrile
CID 43580283
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-fluoro-6-(3-hydroxyanilino)benzonitrile
CID 82242626
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
4-[3-hydroxy-2-(iodoamino)propyl]phenol
CID 88639035
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-(2-cyano-3-fluoroanilino)-N,N-dimethylpropanamide
CID 43580682
N-(2-cyano-3-fluorophenyl)-2-(4-cyanophenyl)acetamide
CID 63611856
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile (CID 100679768) is 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile is N#Cc1c(F)cccc1N[C@H](CO)Cc1ccc(O)cc1.
What is the InChIKey of 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile?
The InChIKey is FXYJWSNIXLEMKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-15-2-1-3-16(14(15)9-18)19-12(10-20)8-11-4-6-13(21)7-5-11/h1-7,12,19-21H,8,10H2/t12-/m0/s1.
What are the key properties of 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile?
2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile is sourced from PubChem (CID 100679768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).