3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile

C14H17FN2O — CID 106401470

IUPAC3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile
SMILESC=CCCOCCNCc1cccc(C#N)c1F
InChIInChI=1S/C14H17FN2O/c1-2-3-8-18-9-7-17-11-13-6-4-5-12(10-16)14(13)15/h2,4-6,17H,1,3,7-9,11H2
InChIKeyGKFQCYRZGCJHFX-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.38
Rot. Bonds8

About 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile

3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile (PubChem CID 106401470) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile
PubChem CID106401470
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile
SMILESC=CCCOCCNCc1cccc(C#N)c1F
InChIInChI=1S/C14H17FN2O/c1-2-3-8-18-9-7-17-11-13-6-4-5-12(10-16)14(13)15/h2,4-6,17H,1,3,7-9,11H2
InChIKeyGKFQCYRZGCJHFX-UHFFFAOYSA-N
XLogP2.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 107114854
2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
CID 106397256
3-[2-(ethylamino)ethoxymethyl]-2-fluorobenzonitrile
CID 107118720
2-[(2-but-3-enoxyethylamino)methyl]-6-methylphenol
CID 103923895
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 106046977
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
3-[(2-but-3-enoxyethylamino)methyl]-4-fluorobenzamide
CID 106401656

Frequently Asked Questions

What is the IUPAC name of 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile (CID 106401470) is 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile is C=CCCOCCNCc1cccc(C#N)c1F.
What is the InChIKey of 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is GKFQCYRZGCJHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-2-3-8-18-9-7-17-11-13-6-4-5-12(10-16)14(13)15/h2,4-6,17H,1,3,7-9,11H2.
What are the key properties of 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile?
3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 106401470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).