2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile

C13H16FN3 — CID 113284504

IUPAC2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN1CCCC1CN
InChIInChI=1S/C13H16FN3/c14-12-4-3-10(11(6-12)7-15)9-17-5-1-2-13(17)8-16/h3-4,6,13H,1-2,5,8-9,16H2
InChIKeyBTJWOLOUVQDRFP-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.62
Rot. Bonds3

About 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile

2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile (PubChem CID 113284504) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
PubChem CID113284504
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN1CCCC1CN
InChIInChI=1S/C13H16FN3/c14-12-4-3-10(11(6-12)7-15)9-17-5-1-2-13(17)8-16/h3-4,6,13H,1-2,5,8-9,16H2
InChIKeyBTJWOLOUVQDRFP-UHFFFAOYSA-N
XLogP1.62
TPSA53.05 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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile (CID 113284504) is 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1CN1CCCC1CN.
What is the InChIKey of 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile?
The InChIKey is BTJWOLOUVQDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c14-12-4-3-10(11(6-12)7-15)9-17-5-1-2-13(17)8-16/h3-4,6,13H,1-2,5,8-9,16H2.
What are the key properties of 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile?
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 113284504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).