3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile

C18H18F2N2O2 — CID 110028593

IUPAC3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
SMILESCC(NCC(O)COc1ccc(F)cc1)c1ccc(C#N)cc1F
InChIInChI=1S/C18H18F2N2O2/c1-12(17-7-2-13(9-21)8-18(17)20)22-10-15(23)11-24-16-5-3-14(19)4-6-16/h2-8,12,15,22-23H,10-11H2,1H3
InChIKeyJZYYAPVBUBXWJH-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.93
Rot. Bonds7

About 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile

3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile (PubChem CID 110028593) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
PubChem CID110028593
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
SMILESCC(NCC(O)COc1ccc(F)cc1)c1ccc(C#N)cc1F
InChIInChI=1S/C18H18F2N2O2/c1-12(17-7-2-13(9-21)8-18(17)20)22-10-15(23)11-24-16-5-3-14(19)4-6-16/h2-8,12,15,22-23H,10-11H2,1H3
InChIKeyJZYYAPVBUBXWJH-UHFFFAOYSA-N
XLogP2.93
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
1-(4-fluorophenoxy)-3-[[(1R)-1-pyridin-2-ylethyl]amino]propan-2-ol
CID 81391897

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile (CID 110028593) is 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile is CC(NCC(O)COc1ccc(F)cc1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
The InChIKey is JZYYAPVBUBXWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-12(17-7-2-13(9-21)8-18(17)20)22-10-15(23)11-24-16-5-3-14(19)4-6-16/h2-8,12,15,22-23H,10-11H2,1H3.
What are the key properties of 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile has a molecular weight of 332.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 110028593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).