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

C12H14FN3 — CID 129117736

IUPAC2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2cccc(C#N)c2F)C1
InChIInChI=1S/C12H14FN3/c1-15-10-5-6-16(8-10)11-4-2-3-9(7-14)12(11)13/h2-4,10,15H,5-6,8H2,1H3
InChIKeyCYHSCNZDPPNJKT-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.50
Rot. Bonds2

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

2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 129117736) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID129117736
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2cccc(C#N)c2F)C1
InChIInChI=1S/C12H14FN3/c1-15-10-5-6-16(8-10)11-4-2-3-9(7-14)12(11)13/h2-4,10,15H,5-6,8H2,1H3
InChIKeyCYHSCNZDPPNJKT-UHFFFAOYSA-N
XLogP1.50
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile (CID 129117736) is 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile is CNC1CCN(c2cccc(C#N)c2F)C1.
What is the InChIKey of 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is CYHSCNZDPPNJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-15-10-5-6-16(8-10)11-4-2-3-9(7-14)12(11)13/h2-4,10,15H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 219.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 129117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).