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

C14H13FN2O — CID 79101912

IUPAC3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(O)c1ccn(Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C14H13FN2O/c1-10(18)12-4-5-17(8-12)9-13-3-2-11(7-16)6-14(13)15/h2-6,8,10,18H,9H2,1H3
InChIKeySZSZIDZSLPJRFV-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.60
Rot. Bonds3

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

3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79101912) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID79101912
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(O)c1ccn(Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C14H13FN2O/c1-10(18)12-4-5-17(8-12)9-13-3-2-11(7-16)6-14(13)15/h2-6,8,10,18H,9H2,1H3
InChIKeySZSZIDZSLPJRFV-UHFFFAOYSA-N
XLogP2.60
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.60
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-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile (CID 79101912) is 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile is CC(O)c1ccn(Cc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is SZSZIDZSLPJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-10(18)12-4-5-17(8-12)9-13-3-2-11(7-16)6-14(13)15/h2-6,8,10,18H,9H2,1H3.
What are the key properties of 3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile?
3-fluoro-4-[[3-(1-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.60, 3 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-hydroxyethyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79101912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).