2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile

C19H20FN3 — CID 9024491

IUPAC2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H20FN3/c20-18-4-3-5-19(17(18)12-21)22-13-15-6-8-16(9-7-15)14-23-10-1-2-11-23/h3-9,22H,1-2,10-11,13-14H2
InChIKeyXYWRSOGTUKKXPC-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.91
Rot. Bonds5

About 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile

2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile (PubChem CID 9024491) has the molecular formula C19H20FN3 and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
PubChem CID9024491
Molecular FormulaC19H20FN3
Molecular Weight309.39 g/mol
Exact Mass309.16
IUPAC Name2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H20FN3/c20-18-4-3-5-19(17(18)12-21)22-13-15-6-8-16(9-7-15)14-23-10-1-2-11-23/h3-9,22H,1-2,10-11,13-14H2
InChIKeyXYWRSOGTUKKXPC-UHFFFAOYSA-N
XLogP3.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile (CID 9024491) is 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile is N#Cc1c(F)cccc1NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile?
The InChIKey is XYWRSOGTUKKXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3/c20-18-4-3-5-19(17(18)12-21)22-13-15-6-8-16(9-7-15)14-23-10-1-2-11-23/h3-9,22H,1-2,10-11,13-14H2.
What are the key properties of 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile?
2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 9024491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).