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

C16H17FN2O — CID 79097190

IUPAC3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)C(O)c1ccn(Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H17FN2O/c1-11(2)16(20)14-5-6-19(10-14)9-13-4-3-12(8-18)7-15(13)17/h3-7,10-11,16,20H,9H2,1-2H3
InChIKeyCVHLTWZSOZPCHA-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.24
Rot. Bonds4

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

3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79097190) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID79097190
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)C(O)c1ccn(Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H17FN2O/c1-11(2)16(20)14-5-6-19(10-14)9-13-4-3-12(8-18)7-15(13)17/h3-7,10-11,16,20H,9H2,1-2H3
InChIKeyCVHLTWZSOZPCHA-UHFFFAOYSA-N
XLogP3.24
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile (CID 79097190) is 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile is CC(C)C(O)c1ccn(Cc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is CVHLTWZSOZPCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-11(2)16(20)14-5-6-19(10-14)9-13-4-3-12(8-18)7-15(13)17/h3-7,10-11,16,20H,9H2,1-2H3.
What are the key properties of 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile?
3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 272.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79097190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).