4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile

C17H20FN3 — CID 79107968

IUPAC4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCNC(c1ccn(Cc2cc(C#N)ccc2F)c1)C(C)C
InChIInChI=1S/C17H20FN3/c1-12(2)17(20-3)14-6-7-21(10-14)11-15-8-13(9-19)4-5-16(15)18/h4-8,10,12,17,20H,11H2,1-3H3
InChIKeyBBPHIOXRIJEXKR-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.46
Rot. Bonds5

About 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79107968) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID79107968
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCNC(c1ccn(Cc2cc(C#N)ccc2F)c1)C(C)C
InChIInChI=1S/C17H20FN3/c1-12(2)17(20-3)14-6-7-21(10-14)11-15-8-13(9-19)4-5-16(15)18/h4-8,10,12,17,20H,11H2,1-3H3
InChIKeyBBPHIOXRIJEXKR-UHFFFAOYSA-N
XLogP3.46
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79099324
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-[(2-methoxyphenyl)methyl]pyrrol-3-yl]-N,2-dimethylpropan-1-amine
CID 79097214
N,2-dimethyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79097378
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
N,2-dimethyl-1-[1-(2-propan-2-yloxyethyl)pyrrol-3-yl]propan-1-amine
CID 79097308
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-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485050

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile (CID 79107968) is 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile is CNC(c1ccn(Cc2cc(C#N)ccc2F)c1)C(C)C.
What is the InChIKey of 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is BBPHIOXRIJEXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-12(2)17(20-3)14-6-7-21(10-14)11-15-8-13(9-19)4-5-16(15)18/h4-8,10,12,17,20H,11H2,1-3H3.
What are the key properties of 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79107968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).