5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile

C16H15FN2O — CID 107879536

IUPAC5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESC[C@H](N)c1cccc(OCc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H15FN2O/c1-11(19)13-3-2-4-15(8-13)20-10-12-5-6-16(17)14(7-12)9-18/h2-8,11H,10,19H2,1H3/t11-/m0/s1
InChIKeyGSNWASKFTUONNC-NSHDSACASA-N
MW270.31 g/mol
LogP3.30
Rot. Bonds4

About 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile

5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107879536) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107879536
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESC[C@H](N)c1cccc(OCc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H15FN2O/c1-11(19)13-3-2-4-15(8-13)20-10-12-5-6-16(17)14(7-12)9-18/h2-8,11H,10,19H2,1H3/t11-/m0/s1
InChIKeyGSNWASKFTUONNC-NSHDSACASA-N
XLogP3.30
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3,4-difluorophenyl)methoxy]phenyl]ethanamine
CID 82918244
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
(1S)-1-[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 103037860
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
4-[[3-(1-aminoethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887242
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
CID 60879391
(1R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 55190099
(1R)-1-[3-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 30123362
1-[3-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 60879205
(1S)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 78930712
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile (CID 107879536) is 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile is C[C@H](N)c1cccc(OCc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is GSNWASKFTUONNC-NSHDSACASA-N. The full InChI is InChI=1S/C16H15FN2O/c1-11(19)13-3-2-4-15(8-13)20-10-12-5-6-16(17)14(7-12)9-18/h2-8,11H,10,19H2,1H3/t11-/m0/s1.
What are the key properties of 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107879536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).