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

C16H13F4N5 — CID 171334434

IUPAC5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H13F4N5/c17-12-1-2-13(11(9-12)10-21)24-5-7-25(8-6-24)15-22-4-3-14(23-15)16(18,19)20/h1-4,9H,5-8H2
InChIKeyUVQWQYAVXMCWFE-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.83
Rot. Bonds2

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

5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 171334434) has the molecular formula C16H13F4N5 and a molecular weight of 351.31 g/mol. Its IUPAC name is 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
PubChem CID171334434
Molecular FormulaC16H13F4N5
Molecular Weight351.31 g/mol
Exact Mass351.11
IUPAC Name5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H13F4N5/c17-12-1-2-13(11(9-12)10-21)24-5-7-25(8-6-24)15-22-4-3-14(23-15)16(18,19)20/h1-4,9H,5-8H2
InChIKeyUVQWQYAVXMCWFE-UHFFFAOYSA-N
XLogP2.83
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile (CID 171334434) is 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile is N#Cc1cc(F)ccc1N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is UVQWQYAVXMCWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5/c17-12-1-2-13(11(9-12)10-21)24-5-7-25(8-6-24)15-22-4-3-14(23-15)16(18,19)20/h1-4,9H,5-8H2.
What are the key properties of 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 351.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171334434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).