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

C17H20FN3 — CID 107906707

IUPAC4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCCCC(NC)c1ccn(Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C17H20FN3/c1-3-4-17(20-2)14-7-8-21(11-14)12-15-9-16(18)6-5-13(15)10-19/h5-9,11,17,20H,3-4,12H2,1-2H3
InChIKeyISCNZHGHASUERM-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.61
Rot. Bonds6

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

4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 107906707) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID107906707
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCCCC(NC)c1ccn(Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C17H20FN3/c1-3-4-17(20-2)14-7-8-21(11-14)12-15-9-16(18)6-5-13(15)10-19/h5-9,11,17,20H,3-4,12H2,1-2H3
InChIKeyISCNZHGHASUERM-UHFFFAOYSA-N
XLogP3.61
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
CID 107906607
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 79108784
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109370
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906688
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile (CID 107906707) is 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile is CCCC(NC)c1ccn(Cc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is ISCNZHGHASUERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-3-4-17(20-2)14-7-8-21(11-14)12-15-9-16(18)6-5-13(15)10-19/h5-9,11,17,20H,3-4,12H2,1-2H3.
What are the key properties of 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107906707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).