N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine

C18H19Cl6N5 — CID 121312122

IUPACN-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESNC1(CNc2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CCCCC1
InChIInChI=1S/C18H19Cl6N5/c19-17(20,21)12-6-4-11(5-7-12)13-27-14(18(22,23)24)29-15(28-13)26-10-16(25)8-2-1-3-9-16/h4-7H,1-3,8-10,25H2,(H,26,27,28,29)
InChIKeyQRTDSRFJAYHXOR-UHFFFAOYSA-N
MW518.10 g/mol
LogP6.27
Rot. Bonds4

About N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine

N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 121312122) has the molecular formula C18H19Cl6N5 and a molecular weight of 518.10 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID121312122
Molecular FormulaC18H19Cl6N5
Molecular Weight518.10 g/mol
Exact Mass514.98
IUPAC NameN-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESNC1(CNc2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CCCCC1
InChIInChI=1S/C18H19Cl6N5/c19-17(20,21)12-6-4-11(5-7-12)13-27-14(18(22,23)24)29-15(28-13)26-10-16(25)8-2-1-3-9-16/h4-7H,1-3,8-10,25H2,(H,26,27,28,29)
InChIKeyQRTDSRFJAYHXOR-UHFFFAOYSA-N
XLogP6.27
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 56.27
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 N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine (CID 121312122) is N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine is NC1(CNc2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is QRTDSRFJAYHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl6N5/c19-17(20,21)12-6-4-11(5-7-12)13-27-14(18(22,23)24)29-15(28-13)26-10-16(25)8-2-1-3-9-16/h4-7H,1-3,8-10,25H2,(H,26,27,28,29).
What are the key properties of N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine?
N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 518.10 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 121312122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).