3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile

C15H20F2N2O — CID 106348887

IUPAC3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
SMILESCC(C)(C)C(CCO)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H20F2N2O/c1-15(2,3)14(4-5-20)19-9-11-12(16)6-10(8-18)7-13(11)17/h6-7,14,19-20H,4-5,9H2,1-3H3
InChIKeySRHFFSCFJMSHJE-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.72
Rot. Bonds5

About 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile

3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile (PubChem CID 106348887) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
PubChem CID106348887
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
SMILESCC(C)(C)C(CCO)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H20F2N2O/c1-15(2,3)14(4-5-20)19-9-11-12(16)6-10(8-18)7-13(11)17/h6-7,14,19-20H,4-5,9H2,1-3H3
InChIKeySRHFFSCFJMSHJE-UHFFFAOYSA-N
XLogP2.72
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179
3-[(4-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949872
3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
CID 107038987
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
3-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949846
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
CID 107038183
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
CID 107037630

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile (CID 106348887) is 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile is CC(C)(C)C(CCO)NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
The InChIKey is SRHFFSCFJMSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-15(2,3)14(4-5-20)19-9-11-12(16)6-10(8-18)7-13(11)17/h6-7,14,19-20H,4-5,9H2,1-3H3.
What are the key properties of 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile has a molecular weight of 282.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 106348887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).