2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile

C13H14ClF3N4 — CID 60641606

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H14ClF3N4/c1-9(7-18)20-2-4-21(5-3-20)12-11(14)6-10(8-19-12)13(15,16)17/h6,8-9H,2-5H2,1H3
InChIKeyVKGDDADJMGMEIX-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.79
Rot. Bonds2

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile (PubChem CID 60641606) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
PubChem CID60641606
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H14ClF3N4/c1-9(7-18)20-2-4-21(5-3-20)12-11(14)6-10(8-19-12)13(15,16)17/h6,8-9H,2-5H2,1H3
InChIKeyVKGDDADJMGMEIX-UHFFFAOYSA-N
XLogP2.79
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile (CID 60641606) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
The InChIKey is VKGDDADJMGMEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c1-9(7-18)20-2-4-21(5-3-20)12-11(14)6-10(8-19-12)13(15,16)17/h6,8-9H,2-5H2,1H3.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile has a molecular weight of 318.73 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60641606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).