4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile

C13H16FN3 — CID 103577192

IUPAC4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2F)CC1N
InChIInChI=1S/C13H16FN3/c1-9-6-17(8-13(9)16)7-11-3-2-10(5-15)4-12(11)14/h2-4,9,13H,6-8,16H2,1H3
InChIKeyVBHXQSNNUPGEQW-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.48
Rot. Bonds2

About 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile

4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 103577192) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID103577192
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2F)CC1N
InChIInChI=1S/C13H16FN3/c1-9-6-17(8-13(9)16)7-11-3-2-10(5-15)4-12(11)14/h2-4,9,13H,6-8,16H2,1H3
InChIKeyVBHXQSNNUPGEQW-UHFFFAOYSA-N
XLogP1.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 98772775
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
1-[(3,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575586
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103576941

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile (CID 103577192) is 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile is CC1CN(Cc2ccc(C#N)cc2F)CC1N.
What is the InChIKey of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is VBHXQSNNUPGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-9-6-17(8-13(9)16)7-11-3-2-10(5-15)4-12(11)14/h2-4,9,13H,6-8,16H2,1H3.
What are the key properties of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 103577192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).