3-[(ethoxyamino)methyl]-4-fluorobenzonitrile

C10H11FN2O — CID 60705807

IUPAC3-[(ethoxyamino)methyl]-4-fluorobenzonitrile
SMILESCCONCc1cc(C#N)ccc1F
InChIInChI=1S/C10H11FN2O/c1-2-14-13-7-9-5-8(6-12)3-4-10(9)11/h3-5,13H,2,7H2,1H3
InChIKeyHGNFTHRHZZEKQF-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.74
Rot. Bonds4

About 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile

3-[(ethoxyamino)methyl]-4-fluorobenzonitrile (PubChem CID 60705807) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(ethoxyamino)methyl]-4-fluorobenzonitrile
PubChem CID60705807
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name3-[(ethoxyamino)methyl]-4-fluorobenzonitrile
SMILESCCONCc1cc(C#N)ccc1F
InChIInChI=1S/C10H11FN2O/c1-2-14-13-7-9-5-8(6-12)3-4-10(9)11/h3-5,13H,2,7H2,1H3
InChIKeyHGNFTHRHZZEKQF-UHFFFAOYSA-N
XLogP1.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile (CID 60705807) is 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile is CCONCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile?
The InChIKey is HGNFTHRHZZEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c1-2-14-13-7-9-5-8(6-12)3-4-10(9)11/h3-5,13H,2,7H2,1H3.
What are the key properties of 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile?
3-[(ethoxyamino)methyl]-4-fluorobenzonitrile has a molecular weight of 194.21 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(ethoxyamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 60705807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).