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

C14H19FN2O — CID 106146937

IUPAC4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
SMILESCC(C)(CCO)CNCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2O/c1-14(2,5-6-18)10-17-9-12-7-13(15)4-3-11(12)8-16/h3-4,7,17-18H,5-6,9-10H2,1-2H3
InChIKeyXDMOUKZUFVRAFF-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.20
Rot. Bonds6

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

4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile (PubChem CID 106146937) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
PubChem CID106146937
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
SMILESCC(C)(CCO)CNCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2O/c1-14(2,5-6-18)10-17-9-12-7-13(15)4-3-11(12)8-16/h3-4,7,17-18H,5-6,9-10H2,1-2H3
InChIKeyXDMOUKZUFVRAFF-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

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Related Compounds

3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 103760771
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile (CID 106146937) is 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile is CC(C)(CCO)CNCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
The InChIKey is XDMOUKZUFVRAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-14(2,5-6-18)10-17-9-12-7-13(15)4-3-11(12)8-16/h3-4,7,17-18H,5-6,9-10H2,1-2H3.
What are the key properties of 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile?
4-fluoro-2-[[(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 4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106146937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).