5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile

C17H25FN2O — CID 115955004

IUPAC5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)NCc1cccc(F)c1OCCCC(C)(C)C#N
InChIInChI=1S/C17H25FN2O/c1-13(2)20-11-14-7-5-8-15(18)16(14)21-10-6-9-17(3,4)12-19/h5,7-8,13,20H,6,9-11H2,1-4H3
InChIKeyXAXALCGDJQNBAN-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.03
Rot. Bonds8

About 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile

5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 115955004) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
PubChem CID115955004
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)NCc1cccc(F)c1OCCCC(C)(C)C#N
InChIInChI=1S/C17H25FN2O/c1-13(2)20-11-14-7-5-8-15(18)16(14)21-10-6-9-17(3,4)12-19/h5,7-8,13,20H,6,9-11H2,1-4H3
InChIKeyXAXALCGDJQNBAN-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.03
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

5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile
CID 112610702
4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 115955089
N-[[3-fluoro-2-(2-methylidenebutoxy)phenyl]methyl]propan-2-amine
CID 112610694
N-[[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115955092
N-[[3-fluoro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955059
N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610090
N-[[3-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955088

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile (CID 115955004) is 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile is CC(C)NCc1cccc(F)c1OCCCC(C)(C)C#N.
What is the InChIKey of 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is XAXALCGDJQNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-13(2)20-11-14-7-5-8-15(18)16(14)21-10-6-9-17(3,4)12-19/h5,7-8,13,20H,6,9-11H2,1-4H3.
What are the key properties of 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile?
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 292.40 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 115955004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).