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

C15H16FN3 — CID 107906688

IUPAC4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCNC(C)c1cccn1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H16FN3/c1-11(18-2)15-4-3-7-19(15)10-13-8-14(16)6-5-12(13)9-17/h3-8,11,18H,10H2,1-2H3
InChIKeyMTURTPCNAPLDNI-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.83
Rot. Bonds4

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

4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 107906688) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID107906688
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCNC(C)c1cccn1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H16FN3/c1-11(18-2)15-4-3-7-19(15)10-13-8-14(16)6-5-12(13)9-17/h3-8,11,18H,10H2,1-2H3
InChIKeyMTURTPCNAPLDNI-UHFFFAOYSA-N
XLogP2.83
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile (CID 107906688) is 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile is CNC(C)c1cccn1Cc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is MTURTPCNAPLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-11(18-2)15-4-3-7-19(15)10-13-8-14(16)6-5-12(13)9-17/h3-8,11,18H,10H2,1-2H3.
What are the key properties of 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107906688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).