1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine

C15H13Cl2F2NO — CID 62794899

IUPAC1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)(N)c2cc(F)c(Cl)cc2Cl)cc1F
InChIInChI=1S/C15H13Cl2F2NO/c1-15(20,8-3-4-14(21-2)13(19)5-8)9-6-12(18)11(17)7-10(9)16/h3-7H,20H2,1-2H3
InChIKeyXMRYTHRXQGCZEE-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.50
Rot. Bonds3

About 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine

1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 62794899) has the molecular formula C15H13Cl2F2NO and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID62794899
Molecular FormulaC15H13Cl2F2NO
Molecular Weight332.18 g/mol
Exact Mass331.03
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)(N)c2cc(F)c(Cl)cc2Cl)cc1F
InChIInChI=1S/C15H13Cl2F2NO/c1-15(20,8-3-4-14(21-2)13(19)5-8)9-6-12(18)11(17)7-10(9)16/h3-7H,20H2,1-2H3
InChIKeyXMRYTHRXQGCZEE-UHFFFAOYSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 62794899) is 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)(N)c2cc(F)c(Cl)cc2Cl)cc1F.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is XMRYTHRXQGCZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2NO/c1-15(20,8-3-4-14(21-2)13(19)5-8)9-6-12(18)11(17)7-10(9)16/h3-7H,20H2,1-2H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 332.18 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 62794899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).