3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

C13H16FN3 — CID 114138233

IUPAC3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H16FN3/c1-17-4-2-3-13(17)9-16-12-6-10(8-15)5-11(14)7-12/h5-7,13,16H,2-4,9H2,1H3
InChIKeyRUHNQUVMVYGJOY-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.20
Rot. Bonds3

About 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (PubChem CID 114138233) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
PubChem CID114138233
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H16FN3/c1-17-4-2-3-13(17)9-16-12-6-10(8-15)5-11(14)7-12/h5-7,13,16H,2-4,9H2,1H3
InChIKeyRUHNQUVMVYGJOY-UHFFFAOYSA-N
XLogP2.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylpiperidin-4-yl)methylamino]-5-fluorobenzonitrile
CID 102815985
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
CID 102816061
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
1-methyl-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-amine
CID 155225172
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962864
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 106026754
4-[[[(2R)-1-methylpyrrolidin-2-yl]methylamino]methyl]benzonitrile
CID 124671707

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (CID 114138233) is 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is CN1CCCC1CNc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The InChIKey is RUHNQUVMVYGJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-17-4-2-3-13(17)9-16-12-6-10(8-15)5-11(14)7-12/h5-7,13,16H,2-4,9H2,1H3.
What are the key properties of 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 114138233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).