4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile

C12H9FN2 — CID 170800071

IUPAC4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
SMILESN#CCC=Cc1cc(F)ccc1CC#N
InChIInChI=1S/C12H9FN2/c13-12-5-4-10(6-8-15)11(9-12)3-1-2-7-14/h1,3-5,9H,2,6H2
InChIKeyZTWSQOPJCLRGIH-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.82
Rot. Bonds3

About 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile

4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile (PubChem CID 170800071) has the molecular formula C12H9FN2 and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
PubChem CID170800071
Molecular FormulaC12H9FN2
Molecular Weight200.22 g/mol
Exact Mass200.07
IUPAC Name4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
SMILESN#CCC=Cc1cc(F)ccc1CC#N
InChIInChI=1S/C12H9FN2/c13-12-5-4-10(6-8-15)11(9-12)3-1-2-7-14/h1,3-5,9H,2,6H2
InChIKeyZTWSQOPJCLRGIH-UHFFFAOYSA-N
XLogP2.82
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile?
The IUPAC name of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile (CID 170800071) is 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile.
What is the SMILES notation for 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile?
The canonical SMILES for 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile is N#CCC=Cc1cc(F)ccc1CC#N.
What is the InChIKey of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile?
The InChIKey is ZTWSQOPJCLRGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2/c13-12-5-4-10(6-8-15)11(9-12)3-1-2-7-14/h1,3-5,9H,2,6H2.
What are the key properties of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile?
4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile has a molecular weight of 200.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile is sourced from PubChem (CID 170800071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).