4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile

C14H19FN2O — CID 65247062

IUPAC4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESC[C@@H](N)c1ccc(F)cc1OCCC(C)(C)C#N
InChIInChI=1S/C14H19FN2O/c1-10(17)12-5-4-11(15)8-13(12)18-7-6-14(2,3)9-16/h4-5,8,10H,6-7,17H2,1-3H3/t10-/m1/s1
InChIKeyXLAFCDAFRXHKAG-SNVBAGLBSA-N
MW250.32 g/mol
LogP3.16
Rot. Bonds5

About 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile

4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65247062) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
PubChem CID65247062
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESC[C@@H](N)c1ccc(F)cc1OCCC(C)(C)C#N
InChIInChI=1S/C14H19FN2O/c1-10(17)12-5-4-11(15)8-13(12)18-7-6-14(2,3)9-16/h4-5,8,10H,6-7,17H2,1-3H3/t10-/m1/s1
InChIKeyXLAFCDAFRXHKAG-SNVBAGLBSA-N
XLogP3.16
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708861
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
1-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-2-methylpropan-2-ol
CID 78935976
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431
1-[4-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104560887
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
4-[2-(2-aminopropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252386
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
1-[2-[2-(4-bromophenoxy)ethoxy]-4-fluorophenyl]ethanamine
CID 63066537

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile (CID 65247062) is 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile is C[C@@H](N)c1ccc(F)cc1OCCC(C)(C)C#N.
What is the InChIKey of 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is XLAFCDAFRXHKAG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10(17)12-5-4-11(15)8-13(12)18-7-6-14(2,3)9-16/h4-5,8,10H,6-7,17H2,1-3H3/t10-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile?
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 250.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65247062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).