4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile

C16H13F2NO3 — CID 84590436

IUPAC4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)COc2cccc(F)c2F)cc1
InChIInChI=1S/C16H13F2NO3/c17-14-2-1-3-15(16(14)18)22-10-12(20)9-21-13-6-4-11(8-19)5-7-13/h1-7,12,20H,9-10H2
InChIKeyCQAWCIWUBPMYEX-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.66
Rot. Bonds6

About 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile

4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile (PubChem CID 84590436) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
PubChem CID84590436
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)COc2cccc(F)c2F)cc1
InChIInChI=1S/C16H13F2NO3/c17-14-2-1-3-15(16(14)18)22-10-12(20)9-21-13-6-4-11(8-19)5-7-13/h1-7,12,20H,9-10H2
InChIKeyCQAWCIWUBPMYEX-UHFFFAOYSA-N
XLogP2.66
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
3-(2,3-difluorophenoxy)propane-1,2-diol
CID 79838719
4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile
CID 112806046
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-(2,3-difluorophenoxy)-3-(ethylamino)propan-2-ol
CID 63038505
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
CID 62268306
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile (CID 84590436) is 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)COc2cccc(F)c2F)cc1.
What is the InChIKey of 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile?
The InChIKey is CQAWCIWUBPMYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-14-2-1-3-15(16(14)18)22-10-12(20)9-21-13-6-4-11(8-19)5-7-13/h1-7,12,20H,9-10H2.
What are the key properties of 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile?
4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile has a molecular weight of 305.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 84590436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).