2,2-difluoro-2-pyrimidin-4-ylacetonitrile

C6H3F2N3 — CID 135394015

IUPAC2,2-difluoro-2-pyrimidin-4-ylacetonitrile
SMILESN#CC(F)(F)c1ccncn1
InChIInChI=1S/C6H3F2N3/c7-6(8,3-9)5-1-2-10-4-11-5/h1-2,4H
InChIKeyDSJMTLDNURHBLO-UHFFFAOYSA-N
MW155.11 g/mol
LogP1.09
Rot. Bonds1

About 2,2-difluoro-2-pyrimidin-4-ylacetonitrile

2,2-difluoro-2-pyrimidin-4-ylacetonitrile (PubChem CID 135394015) has the molecular formula C6H3F2N3 and a molecular weight of 155.11 g/mol. Its IUPAC name is 2,2-difluoro-2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2,2-difluoro-2-pyrimidin-4-ylacetonitrile
PubChem CID135394015
Molecular FormulaC6H3F2N3
Molecular Weight155.11 g/mol
Exact Mass155.03
IUPAC Name2,2-difluoro-2-pyrimidin-4-ylacetonitrile
SMILESN#CC(F)(F)c1ccncn1
InChIInChI=1S/C6H3F2N3/c7-6(8,3-9)5-1-2-10-4-11-5/h1-2,4H
InChIKeyDSJMTLDNURHBLO-UHFFFAOYSA-N
XLogP1.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-pyrimidin-4-ylpropanenitrile
CID 130544390
methylphosphane;4-(trifluoromethyl)pyrimidine
CID 143699772
4-(2-methylbutan-2-yl)pyrimidine
CID 118043588
bicyclo[2.2.0]hexa-1,3,5-trien-2-ol;4-(trifluoromethyl)pyrimidine
CID 174479107
4-methylpyrimidine;1,1,1-trifluoroethane
CID 143795671
2-methyl-2-pyrimidin-4-ylpropanoic acid
CID 82414356
2-pyrimidin-4-ylacetonitrile
CID 14169572
4-ethenylpyrimidine
CID 10285785
4-(2-pyrimidin-4-ylpropan-2-yl)phenol
CID 112714060
4-(7-methyltridecan-7-yl)pyrimidine
CID 126624853
trifluoro(pyrimidin-4-yl)boranuide
CID 162405587
pyrrolo[3,2-d][1,3]diazepine
CID 70359339

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2,2-difluoro-2-pyrimidin-4-ylacetonitrile (CID 135394015) is 2,2-difluoro-2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2,2-difluoro-2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2,2-difluoro-2-pyrimidin-4-ylacetonitrile is N#CC(F)(F)c1ccncn1.
What is the InChIKey of 2,2-difluoro-2-pyrimidin-4-ylacetonitrile?
The InChIKey is DSJMTLDNURHBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2N3/c7-6(8,3-9)5-1-2-10-4-11-5/h1-2,4H.
What are the key properties of 2,2-difluoro-2-pyrimidin-4-ylacetonitrile?
2,2-difluoro-2-pyrimidin-4-ylacetonitrile has a molecular weight of 155.11 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 135394015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).