3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile

C16H15FN2O — CID 107114258

IUPAC3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESC[C@H](N)c1ccc(OCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C16H15FN2O/c1-11(19)12-5-7-15(8-6-12)20-10-14-4-2-3-13(9-18)16(14)17/h2-8,11H,10,19H2,1H3/t11-/m0/s1
InChIKeyZNSNXKXRDWCTKP-NSHDSACASA-N
MW270.31 g/mol
LogP3.30
Rot. Bonds4

About 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile

3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107114258) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107114258
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESC[C@H](N)c1ccc(OCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C16H15FN2O/c1-11(19)12-5-7-15(8-6-12)20-10-14-4-2-3-13(9-18)16(14)17/h2-8,11H,10,19H2,1H3/t11-/m0/s1
InChIKeyZNSNXKXRDWCTKP-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

3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107114240
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
(1S)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethanamine
CID 78933581
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
1-[4-[(2-chlorophenyl)methoxy]phenyl]ethanamine
CID 43189009

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile (CID 107114258) is 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile is C[C@H](N)c1ccc(OCc2cccc(C#N)c2F)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is ZNSNXKXRDWCTKP-NSHDSACASA-N. The full InChI is InChI=1S/C16H15FN2O/c1-11(19)12-5-7-15(8-6-12)20-10-14-4-2-3-13(9-18)16(14)17/h2-8,11H,10,19H2,1H3/t11-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile?
3-[[4-[(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 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).