2-(4-fluorophenyl)-3-methylbutanedinitrile

C11H9FN2 — CID 119087043

IUPAC2-(4-fluorophenyl)-3-methylbutanedinitrile
SMILESCC(C#N)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C11H9FN2/c1-8(6-13)11(7-14)9-2-4-10(12)5-3-9/h2-5,8,11H,1H3
InChIKeyRNKWREIDZRUCTR-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-fluorophenyl)-3-methylbutanedinitrile

2-(4-fluorophenyl)-3-methylbutanedinitrile (PubChem CID 119087043) has the molecular formula C11H9FN2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methylbutanedinitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methylbutanedinitrile
PubChem CID119087043
Molecular FormulaC11H9FN2
Molecular Weight188.20 g/mol
Exact Mass188.07
IUPAC Name2-(4-fluorophenyl)-3-methylbutanedinitrile
SMILESCC(C#N)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C11H9FN2/c1-8(6-13)11(7-14)9-2-4-10(12)5-3-9/h2-5,8,11H,1H3
InChIKeyRNKWREIDZRUCTR-UHFFFAOYSA-N
XLogP2.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methylbutanedinitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-methylbutanedinitrile (CID 119087043) is 2-(4-fluorophenyl)-3-methylbutanedinitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methylbutanedinitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-methylbutanedinitrile is CC(C#N)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-methylbutanedinitrile?
The InChIKey is RNKWREIDZRUCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2/c1-8(6-13)11(7-14)9-2-4-10(12)5-3-9/h2-5,8,11H,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-methylbutanedinitrile?
2-(4-fluorophenyl)-3-methylbutanedinitrile has a molecular weight of 188.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-methylbutanedinitrile is sourced from PubChem (CID 119087043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).