2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile

C16H15FN2 — CID 103913767

IUPAC2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1cccc(C#N)c1F)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(13-6-3-2-4-7-13)19-11-15-9-5-8-14(10-18)16(15)17/h2-9,12,19H,11H2,1H3/t12-/m1/s1
InChIKeyXWOMXSOEZMBVLD-GFCCVEGCSA-N
MW254.31 g/mol
LogP3.55
Rot. Bonds4

About 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile

2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile (PubChem CID 103913767) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
PubChem CID103913767
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1cccc(C#N)c1F)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(13-6-3-2-4-7-13)19-11-15-9-5-8-14(10-18)16(15)17/h2-9,12,19H,11H2,1H3/t12-/m1/s1
InChIKeyXWOMXSOEZMBVLD-GFCCVEGCSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 104579159
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile (CID 103913767) is 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile is C[C@@H](NCc1cccc(C#N)c1F)c1ccccc1.
What is the InChIKey of 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile?
The InChIKey is XWOMXSOEZMBVLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12(13-6-3-2-4-7-13)19-11-15-9-5-8-14(10-18)16(15)17/h2-9,12,19H,11H2,1H3/t12-/m1/s1.
What are the key properties of 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile?
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 103913767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).