2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile

C15H12F2N2O — CID 118377692

IUPAC2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile
SMILESCCC(O)c1c(F)cncc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C15H12F2N2O/c1-2-14(20)15-11(7-19-8-13(15)17)9-3-4-10(6-18)12(16)5-9/h3-5,7-8,14,20H,2H2,1H3
InChIKeyPURHSXLCOAAHIW-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.34
Rot. Bonds3

About 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile

2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile (PubChem CID 118377692) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile
PubChem CID118377692
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile
SMILESCCC(O)c1c(F)cncc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C15H12F2N2O/c1-2-14(20)15-11(7-19-8-13(15)17)9-3-4-10(6-18)12(16)5-9/h3-5,7-8,14,20H,2H2,1H3
InChIKeyPURHSXLCOAAHIW-UHFFFAOYSA-N
XLogP3.34
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile (CID 118377692) is 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile is CCC(O)c1c(F)cncc1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile?
The InChIKey is PURHSXLCOAAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-2-14(20)15-11(7-19-8-13(15)17)9-3-4-10(6-18)12(16)5-9/h3-5,7-8,14,20H,2H2,1H3.
What are the key properties of 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile?
2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-fluoro-4-(1-hydroxypropyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118377692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).