2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile

C20H20FNO3 — CID 66699584

IUPAC2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile
SMILESN#Cc1cc(C(OC2CCCCO2)c2ccc(CO)cc2)ccc1F
InChIInChI=1S/C20H20FNO3/c21-18-9-8-16(11-17(18)12-22)20(25-19-3-1-2-10-24-19)15-6-4-14(13-23)5-7-15/h4-9,11,19-20,23H,1-3,10,13H2
InChIKeyGRRWSJGIPPZPDB-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.82
Rot. Bonds5

About 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile

2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile (PubChem CID 66699584) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile
PubChem CID66699584
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile
SMILESN#Cc1cc(C(OC2CCCCO2)c2ccc(CO)cc2)ccc1F
InChIInChI=1S/C20H20FNO3/c21-18-9-8-16(11-17(18)12-22)20(25-19-3-1-2-10-24-19)15-6-4-14(13-23)5-7-15/h4-9,11,19-20,23H,1-3,10,13H2
InChIKeyGRRWSJGIPPZPDB-UHFFFAOYSA-N
XLogP3.82
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile (CID 66699584) is 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile is N#Cc1cc(C(OC2CCCCO2)c2ccc(CO)cc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile?
The InChIKey is GRRWSJGIPPZPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-18-9-8-16(11-17(18)12-22)20(25-19-3-1-2-10-24-19)15-6-4-14(13-23)5-7-15/h4-9,11,19-20,23H,1-3,10,13H2.
What are the key properties of 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile?
2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile has a molecular weight of 341.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile is sourced from PubChem (CID 66699584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).