6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile

C17H25FN2O — CID 106708883

IUPAC6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESCCNCc1cccc(F)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H25FN2O/c1-4-20-12-14-8-7-9-15(18)16(14)21-11-6-5-10-17(2,3)13-19/h7-9,20H,4-6,10-12H2,1-3H3
InChIKeyTUPJAVMWDXWBNI-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.03
Rot. Bonds9

About 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile

6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708883) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708883
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESCCNCc1cccc(F)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H25FN2O/c1-4-20-12-14-8-7-9-15(18)16(14)21-11-6-5-10-17(2,3)13-19/h7-9,20H,4-6,10-12H2,1-3H3
InChIKeyTUPJAVMWDXWBNI-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
N-[[3-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032899
N-[[3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 112609648
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
6-(2,6-difluorophenoxy)-2-(ethylamino)-2-methylhexanenitrile
CID 81268081
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
N-[[2-[(2,3-difluorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 115953355
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722

Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile (CID 106708883) is 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile is CCNCc1cccc(F)c1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is TUPJAVMWDXWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-4-20-12-14-8-7-9-15(18)16(14)21-11-6-5-10-17(2,3)13-19/h7-9,20H,4-6,10-12H2,1-3H3.
What are the key properties of 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile?
6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 292.40 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).