5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile

C16H14F2N2O — CID 107880004

IUPAC5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
SMILESC[C@H](N)c1ccc(OCc2ccc(F)c(C#N)c2)cc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(7-16(14)18)21-9-11-2-5-15(17)12(6-11)8-19/h2-7,10H,9,20H2,1H3/t10-/m0/s1
InChIKeyQILYQRHVFUTWJE-JTQLQIEISA-N
MW288.30 g/mol
LogP3.44
Rot. Bonds4

About 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile

5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107880004) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107880004
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
SMILESC[C@H](N)c1ccc(OCc2ccc(F)c(C#N)c2)cc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(7-16(14)18)21-9-11-2-5-15(17)12(6-11)8-19/h2-7,10H,9,20H2,1H3/t10-/m0/s1
InChIKeyQILYQRHVFUTWJE-JTQLQIEISA-N
XLogP3.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879536
(1S)-1-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718633
(1R)-1-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 107718259
1-[4-[(4-ethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107715998
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107716098
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718926
(1R)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718357
1-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 107715958
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile (CID 107880004) is 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile is C[C@H](N)c1ccc(OCc2ccc(F)c(C#N)c2)cc1F.
What is the InChIKey of 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is QILYQRHVFUTWJE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(7-16(14)18)21-9-11-2-5-15(17)12(6-11)8-19/h2-7,10H,9,20H2,1H3/t10-/m0/s1.
What are the key properties of 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile?
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).