2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile

C17H17FN2O — CID 107114587

IUPAC2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC(CO)Cc2ccccc2)c1F
InChIInChI=1S/C17H17FN2O/c18-17-14(10-19)7-4-8-15(17)11-20-16(12-21)9-13-5-2-1-3-6-13/h1-8,16,20-21H,9,11-12H2
InChIKeyIOYMFLLDVFLHKG-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.39
Rot. Bonds6

About 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile

2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 107114587) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID107114587
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC(CO)Cc2ccccc2)c1F
InChIInChI=1S/C17H17FN2O/c18-17-14(10-19)7-4-8-15(17)11-20-16(12-21)9-13-5-2-1-3-6-13/h1-8,16,20-21H,9,11-12H2
InChIKeyIOYMFLLDVFLHKG-UHFFFAOYSA-N
XLogP2.39
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 104922914
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 102610093
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196
(2R)-2-[(2,5-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922865
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
(2S)-2-[(5-fluoro-2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610067
4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
CID 107860798

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile (CID 107114587) is 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile is N#Cc1cccc(CNC(CO)Cc2ccccc2)c1F.
What is the InChIKey of 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is IOYMFLLDVFLHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-17-14(10-19)7-4-8-15(17)11-20-16(12-21)9-13-5-2-1-3-6-13/h1-8,16,20-21H,9,11-12H2.
What are the key properties of 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile?
2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107114587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).