N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine

C13H11Cl3F2N4 — CID 121475966

IUPACN'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine
SMILESNCCN(Cc1c(F)ccc(F)c1Cl)c1cc(Cl)nnc1Cl
InChIInChI=1S/C13H11Cl3F2N4/c14-11-5-10(13(16)21-20-11)22(4-3-19)6-7-8(17)1-2-9(18)12(7)15/h1-2,5H,3-4,6,19H2
InChIKeyWRCBNRDITWOLNM-UHFFFAOYSA-N
MW367.61 g/mol
LogP3.68
Rot. Bonds5

About N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine

N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine (PubChem CID 121475966) has the molecular formula C13H11Cl3F2N4 and a molecular weight of 367.61 g/mol. Its IUPAC name is N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine
PubChem CID121475966
Molecular FormulaC13H11Cl3F2N4
Molecular Weight367.61 g/mol
Exact Mass366.00
IUPAC NameN'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine
SMILESNCCN(Cc1c(F)ccc(F)c1Cl)c1cc(Cl)nnc1Cl
InChIInChI=1S/C13H11Cl3F2N4/c14-11-5-10(13(16)21-20-11)22(4-3-19)6-7-8(17)1-2-9(18)12(7)15/h1-2,5H,3-4,6,19H2
InChIKeyWRCBNRDITWOLNM-UHFFFAOYSA-N
XLogP3.68
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 53.68
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'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine (CID 121475966) is N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine is NCCN(Cc1c(F)ccc(F)c1Cl)c1cc(Cl)nnc1Cl.
What is the InChIKey of N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
The InChIKey is WRCBNRDITWOLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3F2N4/c14-11-5-10(13(16)21-20-11)22(4-3-19)6-7-8(17)1-2-9(18)12(7)15/h1-2,5H,3-4,6,19H2.
What are the key properties of N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine?
N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine has a molecular weight of 367.61 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-3,6-difluorophenyl)methyl]-N'-(3,6-dichloropyridazin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 121475966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).