4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

C16H16Cl3F3N6O — CID 118250351

IUPAC4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C16H16Cl3F3N6O/c17-15(18,19)12-25-13(27-14(26-12)28-8-1-6-23-7-9-28)24-10-2-4-11(5-3-10)29-16(20,21)22/h2-5,23H,1,6-9H2,(H,24,25,26,27)
InChIKeyLKOIUYMGGWXFDB-UHFFFAOYSA-N
MW471.70 g/mol
LogP4.14
Rot. Bonds4

About 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 118250351) has the molecular formula C16H16Cl3F3N6O and a molecular weight of 471.70 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID118250351
Molecular FormulaC16H16Cl3F3N6O
Molecular Weight471.70 g/mol
Exact Mass470.04
IUPAC Name4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C16H16Cl3F3N6O/c17-15(18,19)12-25-13(27-14(26-12)28-8-1-6-23-7-9-28)24-10-2-4-11(5-3-10)29-16(20,21)22/h2-5,23H,1,6-9H2,(H,24,25,26,27)
InChIKeyLKOIUYMGGWXFDB-UHFFFAOYSA-N
XLogP4.14
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.70
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 134261303
4-methoxy-6-piperidin-1-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 558859
1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
CID 118250333
2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 134261340
4-methoxy-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 1273820
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 161022740
1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
CID 118250247
2-N-(4-ethoxyphenyl)-4-N-phenyl-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
CID 24877079
2-N-(4-chlorophenyl)-4-N-(4-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584715
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide
CID 58865870
azane;N-(4-methoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158450450

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (CID 118250351) is 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)Oc1ccc(Nc2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is LKOIUYMGGWXFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3F3N6O/c17-15(18,19)12-25-13(27-14(26-12)28-8-1-6-23-7-9-28)24-10-2-4-11(5-3-10)29-16(20,21)22/h2-5,23H,1,6-9H2,(H,24,25,26,27).
What are the key properties of 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 471.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).