4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile

C16H15FN2 — CID 28564819

IUPAC4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1cc(C#N)ccc1F)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h2-9,12,19H,11H2,1H3/t12-/m0/s1
InChIKeyYFLYDCYYGDZHCF-LBPRGKRZSA-N
MW254.31 g/mol
LogP3.55
Rot. Bonds4

About 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile

4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile (PubChem CID 28564819) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
PubChem CID28564819
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1cc(C#N)ccc1F)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h2-9,12,19H,11H2,1H3/t12-/m0/s1
InChIKeyYFLYDCYYGDZHCF-LBPRGKRZSA-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

3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile
CID 124514327
4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 122159261
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
4-fluoro-3-(1-phenylethoxymethyl)benzonitrile
CID 24705446
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile (CID 28564819) is 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile is C[C@H](NCc1cc(C#N)ccc1F)c1ccccc1.
What is the InChIKey of 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile?
The InChIKey is YFLYDCYYGDZHCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h2-9,12,19H,11H2,1H3/t12-/m0/s1.
What are the key properties of 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile?
4-fluoro-3-[[[(1S)-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 4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 28564819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).