2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

C15H21ClFNO — CID 79347223

IUPAC2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C15H21ClFNO/c1-11(2)12(10-18-7-8-19-3)9-13-14(16)5-4-6-15(13)17/h4-6,9,11,18H,7-8,10H2,1-3H3
InChIKeyQBMBXPIGQCHLHH-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.75
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79347223) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79347223
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C15H21ClFNO/c1-11(2)12(10-18-7-8-19-3)9-13-14(16)5-4-6-15(13)17/h4-6,9,11,18H,7-8,10H2,1-3H3
InChIKeyQBMBXPIGQCHLHH-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.75
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 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79347223) is 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(=Cc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is QBMBXPIGQCHLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-11(2)12(10-18-7-8-19-3)9-13-14(16)5-4-6-15(13)17/h4-6,9,11,18H,7-8,10H2,1-3H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 285.79 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79347223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).