2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile

C14H18FN3 — CID 95317006

IUPAC2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile
SMILESCN1CC[C@H](CN(C)c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H18FN3/c1-17-7-6-11(9-17)10-18(2)14-5-3-4-13(15)12(14)8-16/h3-5,11H,6-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeySQNAOIQELMGJQR-NSHDSACASA-N
MW247.32 g/mol
LogP2.09
Rot. Bonds3

About 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile

2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile (PubChem CID 95317006) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile
PubChem CID95317006
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile
SMILESCN1CC[C@H](CN(C)c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H18FN3/c1-17-7-6-11(9-17)10-18(2)14-5-3-4-13(15)12(14)8-16/h3-5,11H,6-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeySQNAOIQELMGJQR-NSHDSACASA-N
XLogP2.09
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile (CID 95317006) is 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile is CN1CC[C@H](CN(C)c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile?
The InChIKey is SQNAOIQELMGJQR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FN3/c1-17-7-6-11(9-17)10-18(2)14-5-3-4-13(15)12(14)8-16/h3-5,11H,6-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile?
2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 95317006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).