1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine

C10H13ClFNO — CID 78968840

IUPAC1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine
SMILESCCONC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H13ClFNO/c1-3-14-13-7(2)8-4-5-10(12)9(11)6-8/h4-7,13H,3H2,1-2H3
InChIKeyVMCBJYJLITWJGF-UHFFFAOYSA-N
MW217.67 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine

1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine (PubChem CID 78968840) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine
PubChem CID78968840
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine
SMILESCCONC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H13ClFNO/c1-3-14-13-7(2)8-4-5-10(12)9(11)6-8/h4-7,13H,3H2,1-2H3
InChIKeyVMCBJYJLITWJGF-UHFFFAOYSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine (CID 78968840) is 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine is CCONC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine?
The InChIKey is VMCBJYJLITWJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO/c1-3-14-13-7(2)8-4-5-10(12)9(11)6-8/h4-7,13H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine?
1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine has a molecular weight of 217.67 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-ethoxyethanamine is sourced from PubChem (CID 78968840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).