3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile

C15H12FNO — CID 71192142

IUPAC3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2F)ccc1CO
InChIInChI=1S/C15H12FNO/c1-10-6-12(3-4-13(10)9-18)14-5-2-11(8-17)7-15(14)16/h2-7,18H,9H2,1H3
InChIKeyIJCDOSDFRGWJHW-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.17
Rot. Bonds2

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

3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile (PubChem CID 71192142) has the molecular formula C15H12FNO and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
PubChem CID71192142
Molecular FormulaC15H12FNO
Molecular Weight241.26 g/mol
Exact Mass241.09
IUPAC Name3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2F)ccc1CO
InChIInChI=1S/C15H12FNO/c1-10-6-12(3-4-13(10)9-18)14-5-2-11(8-17)7-15(14)16/h2-7,18H,9H2,1H3
InChIKeyIJCDOSDFRGWJHW-UHFFFAOYSA-N
XLogP3.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile (CID 71192142) is 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2F)ccc1CO.
What is the InChIKey of 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
The InChIKey is IJCDOSDFRGWJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO/c1-10-6-12(3-4-13(10)9-18)14-5-2-11(8-17)7-15(14)16/h2-7,18H,9H2,1H3.
What are the key properties of 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile has a molecular weight of 241.26 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile is sourced from PubChem (CID 71192142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).