2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile

C8H6F2N2 — CID 86088594

IUPAC2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile
SMILESN#CC=C1C=CC=CN1C(F)F
InChIInChI=1S/C8H6F2N2/c9-8(10)12-6-2-1-3-7(12)4-5-11/h1-4,6,8H
InChIKeyTYIMJNCMERDAFR-UHFFFAOYSA-N
MW168.15 g/mol
LogP2.00
Rot. Bonds1

About 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile

2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile (PubChem CID 86088594) has the molecular formula C8H6F2N2 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile
PubChem CID86088594
Molecular FormulaC8H6F2N2
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile
SMILESN#CC=C1C=CC=CN1C(F)F
InChIInChI=1S/C8H6F2N2/c9-8(10)12-6-2-1-3-7(12)4-5-11/h1-4,6,8H
InChIKeyTYIMJNCMERDAFR-UHFFFAOYSA-N
XLogP2.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile?
The IUPAC name of 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile (CID 86088594) is 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile.
What is the SMILES notation for 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile?
The canonical SMILES for 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile is N#CC=C1C=CC=CN1C(F)F.
What is the InChIKey of 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile?
The InChIKey is TYIMJNCMERDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2/c9-8(10)12-6-2-1-3-7(12)4-5-11/h1-4,6,8H.
What are the key properties of 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile?
2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile has a molecular weight of 168.15 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-2-pyridinylidene]acetonitrile is sourced from PubChem (CID 86088594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).