5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile

C14H19FN2O — CID 107170307

IUPAC5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCOc1ccc(C)c(F)c1
InChIInChI=1S/C14H19FN2O/c1-11-5-6-12(9-13(11)15)18-8-4-7-14(2,10-16)17-3/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyRIPXPBJEXGCYQI-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.79
Rot. Bonds6

About 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile

5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 107170307) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID107170307
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCOc1ccc(C)c(F)c1
InChIInChI=1S/C14H19FN2O/c1-11-5-6-12(9-13(11)15)18-8-4-7-14(2,10-16)17-3/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyRIPXPBJEXGCYQI-UHFFFAOYSA-N
XLogP2.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile
CID 81269482
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
3-(3-fluoro-4-methylphenoxy)propan-1-ol
CID 107170036
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
N-[2-(3-fluoro-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
CID 107170931
5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 62368041
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 107720244
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
3-(2-fluoro-5-methylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 64853489
2-fluoro-4-(fluoromethoxy)-1-methylbenzene;fluoromethane
CID 91055854

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile (CID 107170307) is 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CCCOc1ccc(C)c(F)c1.
What is the InChIKey of 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is RIPXPBJEXGCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-11-5-6-12(9-13(11)15)18-8-4-7-14(2,10-16)17-3/h5-6,9,17H,4,7-8H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 250.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 107170307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).