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

C16H17FN2O — CID 107906607

IUPAC4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCCCC(O)c1ccn(Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H17FN2O/c1-2-3-16(20)13-6-7-19(10-13)11-14-8-15(17)5-4-12(14)9-18/h4-8,10,16,20H,2-3,11H2,1H3
InChIKeyHYEXLOCHXWYYMY-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.38
Rot. Bonds5

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

4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 107906607) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID107906607
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCCCC(O)c1ccn(Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H17FN2O/c1-2-3-16(20)13-6-7-19(10-13)11-14-8-15(17)5-4-12(14)9-18/h4-8,10,16,20H,2-3,11H2,1H3
InChIKeyHYEXLOCHXWYYMY-UHFFFAOYSA-N
XLogP3.38
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707
1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109053
2-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79105114
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile
CID 79108225
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
1-[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109675
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 106865848
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
CID 114266638
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile (CID 107906607) is 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile is CCCC(O)c1ccn(Cc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is HYEXLOCHXWYYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-2-3-16(20)13-6-7-19(10-13)11-14-8-15(17)5-4-12(14)9-18/h4-8,10,16,20H,2-3,11H2,1H3.
What are the key properties of 4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 272.32 g/mol, XLogP of 3.38, 5 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-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107906607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).