2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile

C12H7F2N3 — CID 116833163

IUPAC2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile
SMILESN#CC(c1ccc(F)c(F)c1)c1cccnn1
InChIInChI=1S/C12H7F2N3/c13-10-4-3-8(6-11(10)14)9(7-15)12-2-1-5-16-17-12/h1-6,9H
InChIKeyMTFWRDOPQQKBNH-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.41
Rot. Bonds2

About 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile

2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile (PubChem CID 116833163) has the molecular formula C12H7F2N3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile
PubChem CID116833163
Molecular FormulaC12H7F2N3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile
SMILESN#CC(c1ccc(F)c(F)c1)c1cccnn1
InChIInChI=1S/C12H7F2N3/c13-10-4-3-8(6-11(10)14)9(7-15)12-2-1-5-16-17-12/h1-6,9H
InChIKeyMTFWRDOPQQKBNH-UHFFFAOYSA-N
XLogP2.41
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile?
The IUPAC name of 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile (CID 116833163) is 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile is N#CC(c1ccc(F)c(F)c1)c1cccnn1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile?
The InChIKey is MTFWRDOPQQKBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3/c13-10-4-3-8(6-11(10)14)9(7-15)12-2-1-5-16-17-12/h1-6,9H.
What are the key properties of 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile?
2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile has a molecular weight of 231.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile is sourced from PubChem (CID 116833163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).