3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile

C20H15FN2O — CID 59205228

IUPAC3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile
SMILESCc1ccc(F)cc1C(O)c1cnccc1-c1cccc(C#N)c1
InChIInChI=1S/C20H15FN2O/c1-13-5-6-16(21)10-18(13)20(24)19-12-23-8-7-17(19)15-4-2-3-14(9-15)11-22/h2-10,12,20,24H,1H3
InChIKeyVVEBQRYSDNLTDM-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.15
Rot. Bonds3

About 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile

3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile (PubChem CID 59205228) has the molecular formula C20H15FN2O and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile
PubChem CID59205228
Molecular FormulaC20H15FN2O
Molecular Weight318.35 g/mol
Exact Mass318.12
IUPAC Name3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile
SMILESCc1ccc(F)cc1C(O)c1cnccc1-c1cccc(C#N)c1
InChIInChI=1S/C20H15FN2O/c1-13-5-6-16(21)10-18(13)20(24)19-12-23-8-7-17(19)15-4-2-3-14(9-15)11-22/h2-10,12,20,24H,1H3
InChIKeyVVEBQRYSDNLTDM-UHFFFAOYSA-N
XLogP4.15
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile?
The IUPAC name of 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile (CID 59205228) is 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile is Cc1ccc(F)cc1C(O)c1cnccc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile?
The InChIKey is VVEBQRYSDNLTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O/c1-13-5-6-16(21)10-18(13)20(24)19-12-23-8-7-17(19)15-4-2-3-14(9-15)11-22/h2-10,12,20,24H,1H3.
What are the key properties of 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile?
3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile has a molecular weight of 318.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 59205228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).