3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile

C16H22FN3 — CID 43728439

IUPAC3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CC(C)N(C)CC1C
InChIInChI=1S/C16H22FN3/c1-10-9-20(4)11(2)5-15(10)19-16-7-13(8-18)6-14(17)12(16)3/h6-7,10-11,15,19H,5,9H2,1-4H3
InChIKeyQMULWQFRAVOLAN-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.15
Rot. Bonds2

About 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile

3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 43728439) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile
PubChem CID43728439
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CC(C)N(C)CC1C
InChIInChI=1S/C16H22FN3/c1-10-9-20(4)11(2)5-15(10)19-16-7-13(8-18)6-14(17)12(16)3/h6-7,10-11,15,19H,5,9H2,1-4H3
InChIKeyQMULWQFRAVOLAN-UHFFFAOYSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile (CID 43728439) is 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile is Cc1c(F)cc(C#N)cc1NC1CC(C)N(C)CC1C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is QMULWQFRAVOLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-10-9-20(4)11(2)5-15(10)19-16-7-13(8-18)6-14(17)12(16)3/h6-7,10-11,15,19H,5,9H2,1-4H3.
What are the key properties of 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile?
3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 275.37 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(1,2,5-trimethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 43728439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).