3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile

C19H19FN2O — CID 56820912

IUPAC3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC(c2ccc(F)cc2)C2CCCO2)c1
InChIInChI=1S/C19H19FN2O/c20-17-8-6-16(7-9-17)19(18-5-2-10-23-18)22-13-15-4-1-3-14(11-15)12-21/h1,3-4,6-9,11,18-19,22H,2,5,10,13H2
InChIKeyXTAJINUGUBDCOV-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.71
Rot. Bonds5

About 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile

3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile (PubChem CID 56820912) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile
PubChem CID56820912
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC(c2ccc(F)cc2)C2CCCO2)c1
InChIInChI=1S/C19H19FN2O/c20-17-8-6-16(7-9-17)19(18-5-2-10-23-18)22-13-15-4-1-3-14(11-15)12-21/h1,3-4,6-9,11,18-19,22H,2,5,10,13H2
InChIKeyXTAJINUGUBDCOV-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile (CID 56820912) is 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile is N#Cc1cccc(CNC(c2ccc(F)cc2)C2CCCO2)c1.
What is the InChIKey of 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is XTAJINUGUBDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-17-8-6-16(7-9-17)19(18-5-2-10-23-18)22-13-15-4-1-3-14(11-15)12-21/h1,3-4,6-9,11,18-19,22H,2,5,10,13H2.
What are the key properties of 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile?
3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 310.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4-fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 56820912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).