4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

C17H18Cl5N5 — CID 566732

IUPAC4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCN1CCCCC1CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H18Cl5N5/c1-27-7-3-2-4-11(27)9-23-16-25-14(24-15(26-16)17(20,21)22)10-5-6-12(18)13(19)8-10/h5-6,8,11H,2-4,7,9H2,1H3,(H,23,24,25,26)
InChIKeyHKEPPBSAECZRMA-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.57
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 566732) has the molecular formula C17H18Cl5N5 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID566732
Molecular FormulaC17H18Cl5N5
Molecular Weight469.63 g/mol
Exact Mass467.00
IUPAC Name4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCN1CCCCC1CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H18Cl5N5/c1-27-7-3-2-4-11(27)9-23-16-25-14(24-15(26-16)17(20,21)22)10-5-6-12(18)13(19)8-10/h5-6,8,11H,2-4,7,9H2,1H3,(H,23,24,25,26)
InChIKeyHKEPPBSAECZRMA-UHFFFAOYSA-N
XLogP5.57
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
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 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 566732) is 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is CN1CCCCC1CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is HKEPPBSAECZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl5N5/c1-27-7-3-2-4-11(27)9-23-16-25-14(24-15(26-16)17(20,21)22)10-5-6-12(18)13(19)8-10/h5-6,8,11H,2-4,7,9H2,1H3,(H,23,24,25,26).
What are the key properties of 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 469.63 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 566732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).