3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile

C20H20FN3 — CID 118290495

IUPAC3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(CNC3CC3c3ccccc3)C2)c(F)c1
InChIInChI=1S/C20H20FN3/c21-18-8-14(10-22)6-7-20(18)24-12-15(13-24)11-23-19-9-17(19)16-4-2-1-3-5-16/h1-8,15,17,19,23H,9,11-13H2
InChIKeyLKSYDNACEZZPIA-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.28
Rot. Bonds5

About 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile

3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile (PubChem CID 118290495) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile
PubChem CID118290495
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(CNC3CC3c3ccccc3)C2)c(F)c1
InChIInChI=1S/C20H20FN3/c21-18-8-14(10-22)6-7-20(18)24-12-15(13-24)11-23-19-9-17(19)16-4-2-1-3-5-16/h1-8,15,17,19,23H,9,11-13H2
InChIKeyLKSYDNACEZZPIA-UHFFFAOYSA-N
XLogP3.28
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile (CID 118290495) is 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile is N#Cc1ccc(N2CC(CNC3CC3c3ccccc3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile?
The InChIKey is LKSYDNACEZZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c21-18-8-14(10-22)6-7-20(18)24-12-15(13-24)11-23-19-9-17(19)16-4-2-1-3-5-16/h1-8,15,17,19,23H,9,11-13H2.
What are the key properties of 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile?
3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile has a molecular weight of 321.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 118290495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).