3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile

C16H17FN2O — CID 104579159

IUPAC3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESCc1cc(C(C)NCc2cccc(C#N)c2F)c(C)o1
InChIInChI=1S/C16H17FN2O/c1-10-7-15(12(3)20-10)11(2)19-9-14-6-4-5-13(8-18)16(14)17/h4-7,11,19H,9H2,1-3H3
InChIKeyCNDHWGNIMCUFDL-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.76
Rot. Bonds4

About 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile

3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile (PubChem CID 104579159) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
PubChem CID104579159
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESCc1cc(C(C)NCc2cccc(C#N)c2F)c(C)o1
InChIInChI=1S/C16H17FN2O/c1-10-7-15(12(3)20-10)11(2)19-9-14-6-4-5-13(8-18)16(14)17/h4-7,11,19H,9H2,1-3H3
InChIKeyCNDHWGNIMCUFDL-UHFFFAOYSA-N
XLogP3.76
TPSA48.96 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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43121384
2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
CID 103246125
4-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 63881345
N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 80649702
1-(2,5-dimethylfuran-3-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62472790
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile (CID 104579159) is 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile is Cc1cc(C(C)NCc2cccc(C#N)c2F)c(C)o1.
What is the InChIKey of 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is CNDHWGNIMCUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10-7-15(12(3)20-10)11(2)19-9-14-6-4-5-13(8-18)16(14)17/h4-7,11,19H,9H2,1-3H3.
What are the key properties of 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile?
3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 272.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 104579159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).