4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile

C16H16FN3 — CID 78935603

IUPAC4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
SMILESC[C@H](N)c1cc(F)ccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H16FN3/c1-11(19)15-9-13(17)5-8-16(15)20(2)14-6-3-12(10-18)4-7-14/h3-9,11H,19H2,1-2H3/t11-/m0/s1
InChIKeyPBUVTJYRYRSXBJ-NSHDSACASA-N
MW269.32 g/mol
LogP3.48
Rot. Bonds3

About 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile

4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile (PubChem CID 78935603) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
PubChem CID78935603
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
SMILESC[C@H](N)c1cc(F)ccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H16FN3/c1-11(19)15-9-13(17)5-8-16(15)20(2)14-6-3-12(10-18)4-7-14/h3-9,11H,19H2,1-2H3/t11-/m0/s1
InChIKeyPBUVTJYRYRSXBJ-NSHDSACASA-N
XLogP3.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-aminoethyl]-4-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 78935127
4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
CID 62970546
2-[(1R)-1-aminoethyl]-4-fluoro-N-(4-methoxyphenyl)-N-methylaniline
CID 63368936
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile
CID 62970389
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
CID 62970392
2-[(1R)-1-aminoethyl]-N-(4-fluorophenyl)-N-methylaniline
CID 78935395
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570188
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 62981699
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile?
The IUPAC name of 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile (CID 78935603) is 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile is C[C@H](N)c1cc(F)ccc1N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile?
The InChIKey is PBUVTJYRYRSXBJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FN3/c1-11(19)15-9-13(17)5-8-16(15)20(2)14-6-3-12(10-18)4-7-14/h3-9,11H,19H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile?
4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile has a molecular weight of 269.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile is sourced from PubChem (CID 78935603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).