3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine

C15H15Cl2FN2O — CID 107571590

IUPAC3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cc(Cl)c(F)c(Cl)c2)c1
InChIInChI=1S/C15H15Cl2FN2O/c1-2-3-21-12-5-9(19)4-10(6-12)20-11-7-13(16)15(18)14(17)8-11/h4-8,20H,2-3,19H2,1H3
InChIKeyXABSBUOZZYEAQY-UHFFFAOYSA-N
MW329.20 g/mol
LogP5.25
Rot. Bonds5

About 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine

3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 107571590) has the molecular formula C15H15Cl2FN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
PubChem CID107571590
Molecular FormulaC15H15Cl2FN2O
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cc(Cl)c(F)c(Cl)c2)c1
InChIInChI=1S/C15H15Cl2FN2O/c1-2-3-21-12-5-9(19)4-10(6-12)20-11-7-13(16)15(18)14(17)8-11/h4-8,20H,2-3,19H2,1H3
InChIKeyXABSBUOZZYEAQY-UHFFFAOYSA-N
XLogP5.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.20
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine (CID 107571590) is 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2cc(Cl)c(F)c(Cl)c2)c1.
What is the InChIKey of 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is XABSBUOZZYEAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN2O/c1-2-3-21-12-5-9(19)4-10(6-12)20-11-7-13(16)15(18)14(17)8-11/h4-8,20H,2-3,19H2,1H3.
What are the key properties of 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine?
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 329.20 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 107571590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).