4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile

C13H15FN2 — CID 47038993

IUPAC4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
SMILESC=CCN(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2/c1-3-7-16(4-2)10-12-6-5-11(9-15)8-13(12)14/h3,5-6,8H,1,4,7,10H2,2H3
InChIKeySXJNVYSGEMMRHF-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.71
Rot. Bonds5

About 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile

4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 47038993) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID47038993
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
SMILESC=CCN(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2/c1-3-7-16(4-2)10-12-6-5-11(9-15)8-13(12)14/h3,5-6,8H,1,4,7,10H2,2H3
InChIKeySXJNVYSGEMMRHF-UHFFFAOYSA-N
XLogP2.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
4-[[ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]methyl]-3-fluorobenzonitrile
CID 47056002
4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile
CID 47053611
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile (CID 47038993) is 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile is C=CCN(CC)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is SXJNVYSGEMMRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-3-7-16(4-2)10-12-6-5-11(9-15)8-13(12)14/h3,5-6,8H,1,4,7,10H2,2H3.
What are the key properties of 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile?
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 47038993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).