6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile

C16H23FN2O — CID 106708861

IUPAC6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(N)c1cc(F)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H23FN2O/c1-12(19)14-10-13(17)6-7-15(14)20-9-5-4-8-16(2,3)11-18/h6-7,10,12H,4-5,8-9,19H2,1-3H3
InChIKeyIPKVISJTVHECLK-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.94
Rot. Bonds7

About 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile

6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708861) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708861
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(N)c1cc(F)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H23FN2O/c1-12(19)14-10-13(17)6-7-15(14)20-9-5-4-8-16(2,3)11-18/h6-7,10,12H,4-5,8-9,19H2,1-3H3
InChIKeyIPKVISJTVHECLK-UHFFFAOYSA-N
XLogP3.94
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.94
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-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 103032866
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
6-[2-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
CID 106708794
(1S)-1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanamine
CID 29003282
6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713619
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile (CID 106708861) is 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile is CC(N)c1cc(F)ccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is IPKVISJTVHECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12(19)14-10-13(17)6-7-15(14)20-9-5-4-8-16(2,3)11-18/h6-7,10,12H,4-5,8-9,19H2,1-3H3.
What are the key properties of 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile?
6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 278.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).