2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile

C15H21FN2O — CID 107880610

IUPAC2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
SMILESCC(C)(C)CC(O)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H21FN2O/c1-15(2,3)7-13(19)10-18-9-11-4-5-14(16)12(6-11)8-17/h4-6,13,18-19H,7,9-10H2,1-3H3
InChIKeyJEUFGJJKWSCGQY-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.58
Rot. Bonds5

About 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile

2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile (PubChem CID 107880610) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
PubChem CID107880610
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
SMILESCC(C)(C)CC(O)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H21FN2O/c1-15(2,3)7-13(19)10-18-9-11-4-5-14(16)12(6-11)8-17/h4-6,13,18-19H,7,9-10H2,1-3H3
InChIKeyJEUFGJJKWSCGQY-UHFFFAOYSA-N
XLogP2.58
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]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-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 113338450
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
1-[(2,5-difluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 103675866
2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile
CID 106434833
5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile
CID 107936103
5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
CID 106251658
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
CID 107936215
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile (CID 107880610) is 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile is CC(C)(C)CC(O)CNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile?
The InChIKey is JEUFGJJKWSCGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-15(2,3)7-13(19)10-18-9-11-4-5-14(16)12(6-11)8-17/h4-6,13,18-19H,7,9-10H2,1-3H3.
What are the key properties of 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile?
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107880610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).