2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile

C13H13F2N3 — CID 86716205

IUPAC2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(C(C#N)=C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H13F2N3/c1-9-17-7-11(8-18-9)12(6-16)10-2-4-13(14,15)5-3-10/h7-8H,2-5H2,1H3
InChIKeyLRBKIKHNHHXLGG-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.27
Rot. Bonds1

About 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile

2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile (PubChem CID 86716205) has the molecular formula C13H13F2N3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile
PubChem CID86716205
Molecular FormulaC13H13F2N3
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Name2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(C(C#N)=C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H13F2N3/c1-9-17-7-11(8-18-9)12(6-16)10-2-4-13(14,15)5-3-10/h7-8H,2-5H2,1H3
InChIKeyLRBKIKHNHHXLGG-UHFFFAOYSA-N
XLogP3.27
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile (CID 86716205) is 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile is Cc1ncc(C(C#N)=C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The InChIKey is LRBKIKHNHHXLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3/c1-9-17-7-11(8-18-9)12(6-16)10-2-4-13(14,15)5-3-10/h7-8H,2-5H2,1H3.
What are the key properties of 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile?
2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile has a molecular weight of 249.26 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexylidene)-2-(2-methylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 86716205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).