2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile

C12H12FN3 — CID 103760707

IUPAC2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
SMILESCCN(CC#N)Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H12FN3/c1-2-16(6-5-14)9-11-7-12(13)4-3-10(11)8-15/h3-4,7H,2,6,9H2,1H3
InChIKeyGNRDHWZLCZXIOQ-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.04
Rot. Bonds4

About 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile

2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 103760707) has the molecular formula C12H12FN3 and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID103760707
Molecular FormulaC12H12FN3
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
SMILESCCN(CC#N)Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H12FN3/c1-2-16(6-5-14)9-11-7-12(13)4-3-10(11)8-15/h3-4,7H,2,6,9H2,1H3
InChIKeyGNRDHWZLCZXIOQ-UHFFFAOYSA-N
XLogP2.04
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 79661502
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
CID 103760660
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781

Frequently Asked Questions

What is the IUPAC name of 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile (CID 103760707) is 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile is CCN(CC#N)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is GNRDHWZLCZXIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3/c1-2-16(6-5-14)9-11-7-12(13)4-3-10(11)8-15/h3-4,7H,2,6,9H2,1H3.
What are the key properties of 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 217.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).