3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile

C20H21FN2O — CID 47627698

IUPAC3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2(c3cccc(F)c3)CCOCC2)c1
InChIInChI=1S/C20H21FN2O/c21-19-6-2-5-18(12-19)20(7-9-24-10-8-20)15-23-14-17-4-1-3-16(11-17)13-22/h1-6,11-12,23H,7-10,14-15H2
InChIKeyCJJGURVWHREGRZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.54
Rot. Bonds5

About 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile

3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile (PubChem CID 47627698) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile
PubChem CID47627698
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2(c3cccc(F)c3)CCOCC2)c1
InChIInChI=1S/C20H21FN2O/c21-19-6-2-5-18(12-19)20(7-9-24-10-8-20)15-23-14-17-4-1-3-16(11-17)13-22/h1-6,11-12,23H,7-10,14-15H2
InChIKeyCJJGURVWHREGRZ-UHFFFAOYSA-N
XLogP3.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyanophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]methanesulfonamide
CID 86839207
3-[(4-cyanophenoxy)methyl]-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 86954115
3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 70711050
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 54936607
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
CID 95582569
3-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]benzonitrile
CID 103743400
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
3-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 60918684
4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
2-[1-[[(3-fluorophenyl)methylamino]methyl]cyclopropyl]acetonitrile
CID 65481545

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile (CID 47627698) is 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile is N#Cc1cccc(CNCC2(c3cccc(F)c3)CCOCC2)c1.
What is the InChIKey of 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile?
The InChIKey is CJJGURVWHREGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-19-6-2-5-18(12-19)20(7-9-24-10-8-20)15-23-14-17-4-1-3-16(11-17)13-22/h1-6,11-12,23H,7-10,14-15H2.
What are the key properties of 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile?
3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile has a molecular weight of 324.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 47627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).