3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile

C13H11FN2O — CID 43657349

IUPAC3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile
SMILESCN(Cc1ccco1)c1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN2O/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-15)7-12(13)14/h2-7H,9H2,1H3
InChIKeyLCFRAVGCRHHEGC-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.93
Rot. Bonds3

About 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile

3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile (PubChem CID 43657349) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile
PubChem CID43657349
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile
SMILESCN(Cc1ccco1)c1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN2O/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-15)7-12(13)14/h2-7H,9H2,1H3
InChIKeyLCFRAVGCRHHEGC-UHFFFAOYSA-N
XLogP2.93
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 54934467
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951
4-[(cyclopropylamino)methyl]-2-fluoro-N-(furan-2-ylmethyl)-N-methylaniline
CID 43527118
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
CID 133433914
4-amino-3-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 104711640
2-fluoro-N-(furan-2-ylmethyl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 43526990
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-methylbenzonitrile
CID 114481043

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile (CID 43657349) is 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile is CN(Cc1ccco1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile?
The InChIKey is LCFRAVGCRHHEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-15)7-12(13)14/h2-7H,9H2,1H3.
What are the key properties of 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile?
3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile has a molecular weight of 230.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 43657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).