4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile

C15H13FN2O — CID 67155023

IUPAC4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
SMILESCc1cc(-c2cncc(F)c2C(C)O)ccc1C#N
InChIInChI=1S/C15H13FN2O/c1-9-5-11(3-4-12(9)6-17)13-7-18-8-14(16)15(13)10(2)19/h3-5,7-8,10,19H,1-2H3
InChIKeyAVSFJTVGWZGTMV-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.12
Rot. Bonds2

About 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile

4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile (PubChem CID 67155023) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
PubChem CID67155023
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
SMILESCc1cc(-c2cncc(F)c2C(C)O)ccc1C#N
InChIInChI=1S/C15H13FN2O/c1-9-5-11(3-4-12(9)6-17)13-7-18-8-14(16)15(13)10(2)19/h3-5,7-8,10,19H,1-2H3
InChIKeyAVSFJTVGWZGTMV-UHFFFAOYSA-N
XLogP3.12
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile?
The IUPAC name of 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile (CID 67155023) is 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile is Cc1cc(-c2cncc(F)c2C(C)O)ccc1C#N.
What is the InChIKey of 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile?
The InChIKey is AVSFJTVGWZGTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-9-5-11(3-4-12(9)6-17)13-7-18-8-14(16)15(13)10(2)19/h3-5,7-8,10,19H,1-2H3.
What are the key properties of 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile?
4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile is sourced from PubChem (CID 67155023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).