5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile

C12H14FN3 — CID 107883133

IUPAC5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CC[C@@H](N)C2)ccc1F
InChIInChI=1S/C12H14FN3/c13-12-2-1-9(5-10(12)6-14)7-16-4-3-11(15)8-16/h1-2,5,11H,3-4,7-8,15H2/t11-/m1/s1
InChIKeyDGDOQHCRBORYFR-LLVKDONJSA-N
MW219.26 g/mol
LogP1.23
Rot. Bonds2

About 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 107883133) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID107883133
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CC[C@@H](N)C2)ccc1F
InChIInChI=1S/C12H14FN3/c13-12-2-1-9(5-10(12)6-14)7-16-4-3-11(15)8-16/h1-2,5,11H,3-4,7-8,15H2/t11-/m1/s1
InChIKeyDGDOQHCRBORYFR-LLVKDONJSA-N
XLogP1.23
TPSA53.05 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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 97320656
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 107881893
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
CID 107881727

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile (CID 107883133) is 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2CC[C@@H](N)C2)ccc1F.
What is the InChIKey of 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is DGDOQHCRBORYFR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14FN3/c13-12-2-1-9(5-10(12)6-14)7-16-4-3-11(15)8-16/h1-2,5,11H,3-4,7-8,15H2/t11-/m1/s1.
What are the key properties of 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 219.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107883133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).