3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile

C14H19FN2O — CID 113278201

IUPAC3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
SMILESCC(C)(CCO)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C14H19FN2O/c1-14(2,5-6-18)10-17-9-12-4-3-11(8-16)7-13(12)15/h3-4,7,17-18H,5-6,9-10H2,1-2H3
InChIKeyCNLZVLAGKLKXSP-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.20
Rot. Bonds6

About 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile

3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile (PubChem CID 113278201) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
PubChem CID113278201
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
SMILESCC(C)(CCO)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C14H19FN2O/c1-14(2,5-6-18)10-17-9-12-4-3-11(8-16)7-13(12)15/h3-4,7,17-18H,5-6,9-10H2,1-2H3
InChIKeyCNLZVLAGKLKXSP-UHFFFAOYSA-N
XLogP2.20
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)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

4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 106146937
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
CID 113259423
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 115619640
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 106176114
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
CID 43567000

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile (CID 113278201) is 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile is CC(C)(CCO)CNCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
The InChIKey is CNLZVLAGKLKXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-14(2,5-6-18)10-17-9-12-4-3-11(8-16)7-13(12)15/h3-4,7,17-18H,5-6,9-10H2,1-2H3.
What are the key properties of 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 113278201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).