4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile

C16H15FN2O — CID 93355701

IUPAC4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC[C@H](O)c2ccccc2F)cc1
InChIInChI=1S/C16H15FN2O/c17-15-4-2-1-3-14(15)16(20)11-19-10-13-7-5-12(9-18)6-8-13/h1-8,16,19-20H,10-11H2/t16-/m0/s1
InChIKeyWCHUSCXHMPJDQR-INIZCTEOSA-N
MW270.31 g/mol
LogP2.52
Rot. Bonds5

About 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile

4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile (PubChem CID 93355701) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
PubChem CID93355701
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC[C@H](O)c2ccccc2F)cc1
InChIInChI=1S/C16H15FN2O/c17-15-4-2-1-3-14(15)16(20)11-19-10-13-7-5-12(9-18)6-8-13/h1-8,16,19-20H,10-11H2/t16-/m0/s1
InChIKeyWCHUSCXHMPJDQR-INIZCTEOSA-N
XLogP2.52
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
4-[2-[(2-fluorophenyl)methylamino]-1-hydroxyethyl]benzonitrile
CID 60899902
4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355702
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133351495
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
CID 111450482
(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
CID 97129161
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112606585
1-(2-fluorophenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]ethanol
CID 110901257
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile (CID 93355701) is 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile is N#Cc1ccc(CNC[C@H](O)c2ccccc2F)cc1.
What is the InChIKey of 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
The InChIKey is WCHUSCXHMPJDQR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15FN2O/c17-15-4-2-1-3-14(15)16(20)11-19-10-13-7-5-12(9-18)6-8-13/h1-8,16,19-20H,10-11H2/t16-/m0/s1.
What are the key properties of 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 93355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).