6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine

C17H17F7N6O — CID 137151668

IUPAC6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine
SMILESNC1=NC(c2cccc(OC(F)(F)F)n2)(C2CC(F)(F)C2)N/C(=N/C2CC(F)(F)C2)N1
InChIInChI=1S/C17H17F7N6O/c18-14(19)4-8(5-14)16(10-2-1-3-11(27-10)31-17(22,23)24)29-12(25)28-13(30-16)26-9-6-15(20,21)7-9/h1-3,8-9H,4-7H2,(H4,25,26,28,29,30)
InChIKeyMSTUQLRWVORZKZ-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.84
Rot. Bonds4

About 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine

6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine (PubChem CID 137151668) has the molecular formula C17H17F7N6O and a molecular weight of 454.35 g/mol. Its IUPAC name is 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine.

Molecular Properties

Compound Name6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine
PubChem CID137151668
Molecular FormulaC17H17F7N6O
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Name6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine
SMILESNC1=NC(c2cccc(OC(F)(F)F)n2)(C2CC(F)(F)C2)N/C(=N/C2CC(F)(F)C2)N1
InChIInChI=1S/C17H17F7N6O/c18-14(19)4-8(5-14)16(10-2-1-3-11(27-10)31-17(22,23)24)29-12(25)28-13(30-16)26-9-6-15(20,21)7-9/h1-3,8-9H,4-7H2,(H4,25,26,28,29,30)
InChIKeyMSTUQLRWVORZKZ-UHFFFAOYSA-N
XLogP2.84
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?
The IUPAC name of 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine (CID 137151668) is 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine.
What is the SMILES notation for 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?
The canonical SMILES for 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine is NC1=NC(c2cccc(OC(F)(F)F)n2)(C2CC(F)(F)C2)N/C(=N/C2CC(F)(F)C2)N1.
What is the InChIKey of 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?
The InChIKey is MSTUQLRWVORZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F7N6O/c18-14(19)4-8(5-14)16(10-2-1-3-11(27-10)31-17(22,23)24)29-12(25)28-13(30-16)26-9-6-15(20,21)7-9/h1-3,8-9H,4-7H2,(H4,25,26,28,29,30).
What are the key properties of 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?
6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine has a molecular weight of 454.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[6-(trifluoromethoxy)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine is sourced from PubChem (CID 137151668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).