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

C16H23FN2O — CID 106708892

IUPAC6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESC[C@@H](N)c1ccc(OCCCCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C16H23FN2O/c1-12(19)13-6-7-15(14(17)10-13)20-9-5-4-8-16(2,3)11-18/h6-7,10,12H,4-5,8-9,19H2,1-3H3/t12-/m1/s1
InChIKeyXROMJNZEQNGALT-GFCCVEGCSA-N
MW278.37 g/mol
LogP3.94
Rot. Bonds7

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

6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708892) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708892
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESC[C@@H](N)c1ccc(OCCCCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C16H23FN2O/c1-12(19)13-6-7-15(14(17)10-13)20-9-5-4-8-16(2,3)11-18/h6-7,10,12H,4-5,8-9,19H2,1-3H3/t12-/m1/s1
InChIKeyXROMJNZEQNGALT-GFCCVEGCSA-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

6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
CID 114209334
6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708861
(1R)-1-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 82956090
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]hexan-1-ol
CID 107702850
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
CID 104863322
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile (CID 106708892) is 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile is C[C@@H](N)c1ccc(OCCCCC(C)(C)C#N)c(F)c1.
What is the InChIKey of 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is XROMJNZEQNGALT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12(19)13-6-7-15(14(17)10-13)20-9-5-4-8-16(2,3)11-18/h6-7,10,12H,4-5,8-9,19H2,1-3H3/t12-/m1/s1.
What are the key properties of 6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile?
6-[4-[(1R)-1-aminoethyl]-2-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-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).