2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile

C8H5F3N2O2S — CID 2820801

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H5F3N2O2S/c9-8(10,11)6-1-2-7(13-5-6)16(14,15)4-3-12/h1-2,5H,4H2
InChIKeyQHSGLINBMNSOOR-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.40
Rot. Bonds2

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile (PubChem CID 2820801) has the molecular formula C8H5F3N2O2S and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile
PubChem CID2820801
Molecular FormulaC8H5F3N2O2S
Molecular Weight250.20 g/mol
Exact Mass250.00
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H5F3N2O2S/c9-8(10,11)6-1-2-7(13-5-6)16(14,15)4-3-12/h1-2,5H,4H2
InChIKeyQHSGLINBMNSOOR-UHFFFAOYSA-N
XLogP1.40
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile (CID 2820801) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile is N#CCS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile?
The InChIKey is QHSGLINBMNSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2S/c9-8(10,11)6-1-2-7(13-5-6)16(14,15)4-3-12/h1-2,5H,4H2.
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile has a molecular weight of 250.20 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile is sourced from PubChem (CID 2820801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).