N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine

C14H13Cl4FN4 — CID 121475982

IUPACN'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)N(CCN)c1cc(Cl)nnc1Cl
InChIInChI=1S/C14H13Cl4FN4/c1-7(12-8(15)2-3-9(19)13(12)17)23(5-4-20)10-6-11(16)21-22-14(10)18/h2-3,6-7H,4-5,20H2,1H3/t7-/m1/s1
InChIKeyLJLLNSRXOCEQKC-SSDOTTSWSA-N
MW398.10 g/mol
LogP4.76
Rot. Bonds5

About N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine

N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine (PubChem CID 121475982) has the molecular formula C14H13Cl4FN4 and a molecular weight of 398.10 g/mol. Its IUPAC name is N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine
PubChem CID121475982
Molecular FormulaC14H13Cl4FN4
Molecular Weight398.10 g/mol
Exact Mass395.99
IUPAC NameN'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)N(CCN)c1cc(Cl)nnc1Cl
InChIInChI=1S/C14H13Cl4FN4/c1-7(12-8(15)2-3-9(19)13(12)17)23(5-4-20)10-6-11(16)21-22-14(10)18/h2-3,6-7H,4-5,20H2,1H3/t7-/m1/s1
InChIKeyLJLLNSRXOCEQKC-SSDOTTSWSA-N
XLogP4.76
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.10
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine (CID 121475982) is N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine is C[C@H](c1c(Cl)ccc(F)c1Cl)N(CCN)c1cc(Cl)nnc1Cl.
What is the InChIKey of N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
The InChIKey is LJLLNSRXOCEQKC-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13Cl4FN4/c1-7(12-8(15)2-3-9(19)13(12)17)23(5-4-20)10-6-11(16)21-22-14(10)18/h2-3,6-7H,4-5,20H2,1H3/t7-/m1/s1.
What are the key properties of N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine has a molecular weight of 398.10 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 121475982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).