(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

C15H21F2NO — CID 106534568

IUPAC(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNC/C(=C/c1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C15H21F2NO/c1-11(2)13(10-18-4-5-19-3)6-12-7-14(16)9-15(17)8-12/h6-9,11,18H,4-5,10H2,1-3H3/b13-6-
InChIKeyVCEYUADTAOZBPT-MLPAPPSSSA-N
MW269.33 g/mol
LogP3.24
Rot. Bonds7

About (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 106534568) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID106534568
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNC/C(=C/c1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C15H21F2NO/c1-11(2)13(10-18-4-5-19-3)6-12-7-14(16)9-15(17)8-12/h6-9,11,18H,4-5,10H2,1-3H3/b13-6-
InChIKeyVCEYUADTAOZBPT-MLPAPPSSSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 106534568) is (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNC/C(=C/c1cc(F)cc(F)c1)C(C)C.
What is the InChIKey of (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is VCEYUADTAOZBPT-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-11(2)13(10-18-4-5-19-3)6-12-7-14(16)9-15(17)8-12/h6-9,11,18H,4-5,10H2,1-3H3/b13-6-.
What are the key properties of (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 269.33 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 106534568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).