2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile

C12H14F2N4S — CID 58228428

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile
SMILESCSc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H14F2N4S/c1-19-11-16-7-9(8-17-11)10(6-15)18-4-2-12(13,14)3-5-18/h7-8,10H,2-5H2,1H3
InChIKeyIBHWIASEZVEQNE-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.49
Rot. Bonds3

About 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile

2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile (PubChem CID 58228428) has the molecular formula C12H14F2N4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile
PubChem CID58228428
Molecular FormulaC12H14F2N4S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile
SMILESCSc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H14F2N4S/c1-19-11-16-7-9(8-17-11)10(6-15)18-4-2-12(13,14)3-5-18/h7-8,10H,2-5H2,1H3
InChIKeyIBHWIASEZVEQNE-UHFFFAOYSA-N
XLogP2.49
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 58227867
2-(4,4-Difluoro-piperidin-1-yl)-2-(2-methylsulfanyl-pyrimidin-5-yl)-ethylamine
CID 58227934
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile
CID 58227999
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 58228103
2-(4,4-Difluoropiperidin-1-yl)-2-(2-ethylpyrimidin-5-yl)acetonitrile
CID 58228193
2-(4,4-Difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile
CID 58228387
2-[2-(Cyclopropylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 58228405
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propan-2-yloxypyrimidin-5-yl)acetonitrile
CID 58228435
2-(4,4-Difluoropiperidin-1-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]acetonitrile
CID 58228438
2-(4,4-Difluoropiperidin-1-yl)-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)acetonitrile
CID 58228499
(4,4-Difluoropiperidin-1-yl)[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile
CID 66916765
2-(2-Cyclopropylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 86716003

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile (CID 58228428) is 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile is CSc1ncc(C(C#N)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile?
The InChIKey is IBHWIASEZVEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4S/c1-19-11-16-7-9(8-17-11)10(6-15)18-4-2-12(13,14)3-5-18/h7-8,10H,2-5H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile has a molecular weight of 284.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 58228428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).