3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile

C16H14FN3OS — CID 798331

IUPAC3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIInChI=1S/C16H14FN3OS/c17-13-10-12(11-18)3-4-14(13)19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h1-4,9-10H,5-8H2
InChIKeyXMDOAEFLDGUQNN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.72
Rot. Bonds2

About 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 798331) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID798331
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIInChI=1S/C16H14FN3OS/c17-13-10-12(11-18)3-4-14(13)19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h1-4,9-10H,5-8H2
InChIKeyXMDOAEFLDGUQNN-UHFFFAOYSA-N
XLogP2.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.72
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-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile (CID 798331) is 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is XMDOAEFLDGUQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-10-12(11-18)3-4-14(13)19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h1-4,9-10H,5-8H2.
What are the key properties of 3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 315.37 g/mol, XLogP of 2.72, 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-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 798331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).