4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile

C17H17FN2O — CID 60761219

IUPAC4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
SMILESCC(NCC(O)c1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-12(14-4-2-13(10-19)3-5-14)20-11-17(21)15-6-8-16(18)9-7-15/h2-9,12,17,20-21H,11H2,1H3
InChIKeyJEKLRICYACUNRX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.08
Rot. Bonds5

About 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile

4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile (PubChem CID 60761219) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
PubChem CID60761219
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
SMILESCC(NCC(O)c1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-12(14-4-2-13(10-19)3-5-14)20-11-17(21)15-6-8-16(18)9-7-15/h2-9,12,17,20-21H,11H2,1H3
InChIKeyJEKLRICYACUNRX-UHFFFAOYSA-N
XLogP3.08
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-fluorophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 15983832
2-[1-(4-chlorophenyl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 60714730
1-(4-fluorophenyl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81410736
4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
CID 81403976
(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 93033609
(1S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553259
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
CID 124600611
1-(2-fluorophenyl)-2-[1-(4-fluorophenyl)ethylamino]ethanol
CID 60744888
1-(2,5-difluorophenyl)-2-[1-(4-fluorophenyl)ethylamino]ethanol
CID 60980572
1-(2,5-difluorophenyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethanol
CID 81347558
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
CID 103367077

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile (CID 60761219) is 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile is CC(NCC(O)c1ccc(F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile?
The InChIKey is JEKLRICYACUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(14-4-2-13(10-19)3-5-14)20-11-17(21)15-6-8-16(18)9-7-15/h2-9,12,17,20-21H,11H2,1H3.
What are the key properties of 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile?
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 60761219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).