1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine

C14H14Cl5N5 — CID 118250242

IUPAC1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C14H14Cl5N5/c1-13(2,20)6-21-12-23-10(22-11(24-12)14(17,18)19)7-3-4-8(15)9(16)5-7/h3-5H,6,20H2,1-2H3,(H,21,22,23,24)
InChIKeyZWBGLOMFBQIRLQ-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.82
Rot. Bonds4

About 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine

1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine (PubChem CID 118250242) has the molecular formula C14H14Cl5N5 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
PubChem CID118250242
Molecular FormulaC14H14Cl5N5
Molecular Weight429.57 g/mol
Exact Mass426.97
IUPAC Name1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C14H14Cl5N5/c1-13(2,20)6-21-12-23-10(22-11(24-12)14(17,18)19)7-3-4-8(15)9(16)5-7/h3-5H,6,20H2,1-2H3,(H,21,22,23,24)
InChIKeyZWBGLOMFBQIRLQ-UHFFFAOYSA-N
XLogP4.82
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine (CID 118250242) is 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine is CC(C)(N)CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
The InChIKey is ZWBGLOMFBQIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl5N5/c1-13(2,20)6-21-12-23-10(22-11(24-12)14(17,18)19)7-3-4-8(15)9(16)5-7/h3-5H,6,20H2,1-2H3,(H,21,22,23,24).
What are the key properties of 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine?
1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine has a molecular weight of 429.57 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 118250242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).