4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile

C17H13FN2O3 — CID 91646282

IUPAC4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(O)COc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H13FN2O3/c18-16-7-13(9-20)3-6-17(16)23-11-14(21)10-22-15-4-1-12(8-19)2-5-15/h1-7,14,21H,10-11H2
InChIKeyAYTIFBQNJZPGCL-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.39
Rot. Bonds6

About 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile

4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile (PubChem CID 91646282) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
PubChem CID91646282
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(O)COc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H13FN2O3/c18-16-7-13(9-20)3-6-17(16)23-11-14(21)10-22-15-4-1-12(8-19)2-5-15/h1-7,14,21H,10-11H2
InChIKeyAYTIFBQNJZPGCL-UHFFFAOYSA-N
XLogP2.39
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
CID 84590436
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile
CID 112806046
3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 99850511
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670198
1-(2,4-difluorophenoxy)-3-phenoxypropan-2-ol
CID 109415416
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile (CID 91646282) is 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCC(O)COc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile?
The InChIKey is AYTIFBQNJZPGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-16-7-13(9-20)3-6-17(16)23-11-14(21)10-22-15-4-1-12(8-19)2-5-15/h1-7,14,21H,10-11H2.
What are the key properties of 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile?
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile has a molecular weight of 312.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 91646282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).