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

C14H19ClFNO — CID 79339320

IUPAC2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(=Cc1c(F)cccc1Cl)CNCCOC
InChIInChI=1S/C14H19ClFNO/c1-3-11(10-17-7-8-18-2)9-12-13(15)5-4-6-14(12)16/h4-6,9,17H,3,7-8,10H2,1-2H3
InChIKeySRJYEKNGRQCDOG-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.51
Rot. Bonds7

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

2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine (PubChem CID 79339320) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
PubChem CID79339320
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(=Cc1c(F)cccc1Cl)CNCCOC
InChIInChI=1S/C14H19ClFNO/c1-3-11(10-17-7-8-18-2)9-12-13(15)5-4-6-14(12)16/h4-6,9,17H,3,7-8,10H2,1-2H3
InChIKeySRJYEKNGRQCDOG-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.51
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)butan-1-amine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine (CID 79339320) is 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine is CCC(=Cc1c(F)cccc1Cl)CNCCOC.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is SRJYEKNGRQCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-3-11(10-17-7-8-18-2)9-12-13(15)5-4-6-14(12)16/h4-6,9,17H,3,7-8,10H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine?
2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 271.76 g/mol, XLogP of 3.51, 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)butan-1-amine is sourced from PubChem (CID 79339320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).