5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile

C14H16FN3 — CID 103758555

IUPAC5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCC(C)N(CCC#N)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H16FN3/c1-11(2)18(7-3-6-16)10-12-4-5-14(15)13(8-12)9-17/h4-5,8,11H,3,7,10H2,1-2H3
InChIKeyUOQUNANFOWSMPS-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.82
Rot. Bonds5

About 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile

5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 103758555) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
PubChem CID103758555
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCC(C)N(CCC#N)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H16FN3/c1-11(2)18(7-3-6-16)10-12-4-5-14(15)13(8-12)9-17/h4-5,8,11H,3,7,10H2,1-2H3
InChIKeyUOQUNANFOWSMPS-UHFFFAOYSA-N
XLogP2.82
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile 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

methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996548
4-[[2-cyanoethyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63880764
2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 78983119
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
CID 54998542
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
CID 54968865
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile (CID 103758555) is 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile is CC(C)N(CCC#N)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is UOQUNANFOWSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c1-11(2)18(7-3-6-16)10-12-4-5-14(15)13(8-12)9-17/h4-5,8,11H,3,7,10H2,1-2H3.
What are the key properties of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 245.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103758555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).