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

C16H14F2N2O — CID 63368105

IUPAC3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@H](N)c1ccc(F)cc1OCc1cc(C#N)ccc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(17)7-16(14)21-9-12-6-11(8-19)2-5-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m0/s1
InChIKeyUCRLOPYPQCOULA-JTQLQIEISA-N
MW288.30 g/mol
LogP3.44
Rot. Bonds4

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

3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 63368105) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID63368105
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@H](N)c1ccc(F)cc1OCc1cc(C#N)ccc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(17)7-16(14)21-9-12-6-11(8-19)2-5-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m0/s1
InChIKeyUCRLOPYPQCOULA-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

3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
(1S)-1-[2-[(2,5-difluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947419
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
(1R)-1-[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 82919188
1-[5-bromo-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 62369042
(1R)-1-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 78933101
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902706
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile (CID 63368105) is 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile is C[C@H](N)c1ccc(F)cc1OCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is UCRLOPYPQCOULA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(17)7-16(14)21-9-12-6-11(8-19)2-5-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m0/s1.
What are the key properties of 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile?
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-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 3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63368105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).