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

C17H17FN2 — CID 81360543

IUPAC4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@H](C)NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C17H17FN2/c1-12-4-3-5-15(8-12)13(2)20-11-16-9-14(10-19)6-7-17(16)18/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1
InChIKeyCTMFYKKVASUAAV-ZDUSSCGKSA-N
MW268.34 g/mol
LogP3.86
Rot. Bonds4

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

4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 81360543) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID81360543
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@H](C)NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C17H17FN2/c1-12-4-3-5-15(8-12)13(2)20-11-16-9-14(10-19)6-7-17(16)18/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1
InChIKeyCTMFYKKVASUAAV-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

4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
(1S)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103991886
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (CID 81360543) is 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is Cc1cccc([C@H](C)NCc2cc(C#N)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is CTMFYKKVASUAAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12-4-3-5-15(8-12)13(2)20-11-16-9-14(10-19)6-7-17(16)18/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
4-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 4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 81360543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).