2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile

C17H17FN2 — CID 107880338

IUPAC2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1ccc([C@H](C)NCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C17H17FN2/c1-12-3-6-15(7-4-12)13(2)20-11-14-5-8-17(18)16(9-14)10-19/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1
InChIKeyFHDMJPNRNVOFSY-ZDUSSCGKSA-N
MW268.34 g/mol
LogP3.86
Rot. Bonds4

About 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile

2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 107880338) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID107880338
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1ccc([C@H](C)NCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C17H17FN2/c1-12-3-6-15(7-4-12)13(2)20-11-14-5-8-17(18)16(9-14)10-19/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1
InChIKeyFHDMJPNRNVOFSY-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

5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
CID 103859975
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 105403222
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile (CID 107880338) is 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile is Cc1ccc([C@H](C)NCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is FHDMJPNRNVOFSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12-3-6-15(7-4-12)13(2)20-11-14-5-8-17(18)16(9-14)10-19/h3-9,13,20H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile?
2-fluoro-5-[[[(1S)-1-(4-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-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 107880338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).