4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile

C15H16FN3 — CID 79099324

IUPAC4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCNC(C)c1ccn(Cc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H16FN3/c1-11(18-2)13-5-6-19(9-13)10-14-7-12(8-17)3-4-15(14)16/h3-7,9,11,18H,10H2,1-2H3
InChIKeyKKRGRRLUPILPHR-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.83
Rot. Bonds4

About 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79099324) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID79099324
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCNC(C)c1ccn(Cc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H16FN3/c1-11(18-2)13-5-6-19(9-13)10-14-7-12(8-17)3-4-15(14)16/h3-7,9,11,18H,10H2,1-2H3
InChIKeyKKRGRRLUPILPHR-UHFFFAOYSA-N
XLogP2.83
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
CID 79107968
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097598
4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
CID 66407915
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098431
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485050
2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883246
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile (CID 79099324) is 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile is CNC(C)c1ccn(Cc2cc(C#N)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is KKRGRRLUPILPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-11(18-2)13-5-6-19(9-13)10-14-7-12(8-17)3-4-15(14)16/h3-7,9,11,18H,10H2,1-2H3.
What are the key properties of 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79099324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).