3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile

C17H14F4N4 — CID 126697855

IUPAC3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C17H14F4N4/c18-14-9-12(10-22)1-3-15(14)24-5-7-25(8-6-24)16-4-2-13(11-23-16)17(19,20)21/h1-4,9,11H,5-8H2
InChIKeyJTSYPIQLIKTWFW-UHFFFAOYSA-N
MW350.32 g/mol
LogP3.44
Rot. Bonds2

About 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile (PubChem CID 126697855) has the molecular formula C17H14F4N4 and a molecular weight of 350.32 g/mol. Its IUPAC name is 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
PubChem CID126697855
Molecular FormulaC17H14F4N4
Molecular Weight350.32 g/mol
Exact Mass350.12
IUPAC Name3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C17H14F4N4/c18-14-9-12(10-22)1-3-15(14)24-5-7-25(8-6-24)16-4-2-13(11-23-16)17(19,20)21/h1-4,9,11H,5-8H2
InChIKeyJTSYPIQLIKTWFW-UHFFFAOYSA-N
XLogP3.44
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile (CID 126697855) is 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile?
The InChIKey is JTSYPIQLIKTWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4/c18-14-9-12(10-22)1-3-15(14)24-5-7-25(8-6-24)16-4-2-13(11-23-16)17(19,20)21/h1-4,9,11H,5-8H2.
What are the key properties of 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile has a molecular weight of 350.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126697855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).