2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile

C17H17FN2 — CID 103993742

IUPAC2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@H](C)NCc2cccc(C#N)c2F)c1
InChIInChI=1S/C17H17FN2/c1-12-5-3-6-14(9-12)13(2)20-11-16-8-4-7-15(10-19)17(16)18/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1
InChIKeyWBJBVTYLDQDDFL-ZDUSSCGKSA-N
MW268.34 g/mol
LogP3.86
Rot. Bonds4

About 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile

2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 103993742) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID103993742
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@H](C)NCc2cccc(C#N)c2F)c1
InChIInChI=1S/C17H17FN2/c1-12-5-3-6-14(9-12)13(2)20-11-16-8-4-7-15(10-19)17(16)18/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1
InChIKeyWBJBVTYLDQDDFL-ZDUSSCGKSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
(1R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 104930243
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 104579159
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
(1S)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103991886
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (CID 103993742) is 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is Cc1cccc([C@H](C)NCc2cccc(C#N)c2F)c1.
What is the InChIKey of 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is WBJBVTYLDQDDFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12-5-3-6-14(9-12)13(2)20-11-16-8-4-7-15(10-19)17(16)18/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 103993742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).