4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile

C18H21F2N3 — CID 133344431

IUPAC4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCN(C3CC4CCC3C4)CC2)c(F)c1
InChIInChI=1S/C18H21F2N3/c19-15-8-13(11-21)9-16(20)18(15)23-5-3-22(4-6-23)17-10-12-1-2-14(17)7-12/h8-9,12,14,17H,1-7,10H2
InChIKeyJNTQWYVSURIZGB-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.15
Rot. Bonds2

About 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile

4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 133344431) has the molecular formula C18H21F2N3 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile
PubChem CID133344431
Molecular FormulaC18H21F2N3
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCN(C3CC4CCC3C4)CC2)c(F)c1
InChIInChI=1S/C18H21F2N3/c19-15-8-13(11-21)9-16(20)18(15)23-5-3-22(4-6-23)17-10-12-1-2-14(17)7-12/h8-9,12,14,17H,1-7,10H2
InChIKeyJNTQWYVSURIZGB-UHFFFAOYSA-N
XLogP3.15
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile (CID 133344431) is 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCN(C3CC4CCC3C4)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is JNTQWYVSURIZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3/c19-15-8-13(11-21)9-16(20)18(15)23-5-3-22(4-6-23)17-10-12-1-2-14(17)7-12/h8-9,12,14,17H,1-7,10H2.
What are the key properties of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile?
4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 317.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 133344431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).