1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C9H8ClF4NO — CID 82712811

IUPAC1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFc1ccc(CNOCC(F)(F)F)cc1Cl
InChIInChI=1S/C9H8ClF4NO/c10-7-3-6(1-2-8(7)11)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyOZHIIUWROCZUAS-UHFFFAOYSA-N
MW257.61 g/mol
LogP3.06
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82712811) has the molecular formula C9H8ClF4NO and a molecular weight of 257.61 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82712811
Molecular FormulaC9H8ClF4NO
Molecular Weight257.61 g/mol
Exact Mass257.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFc1ccc(CNOCC(F)(F)F)cc1Cl
InChIInChI=1S/C9H8ClF4NO/c10-7-3-6(1-2-8(7)11)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyOZHIIUWROCZUAS-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.61
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82712811) is 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is Fc1ccc(CNOCC(F)(F)F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is OZHIIUWROCZUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4NO/c10-7-3-6(1-2-8(7)11)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(3-chloro-4-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 257.61 g/mol, XLogP of 3.06, 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-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82712811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).