9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene

C14H9F6IN4O — CID 161220660

IUPAC9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCC(Oc1ccc(C2=NN3C(C(F)(F)F)=NI=C3C=C2)cn1)C(F)(F)F
InChIInChI=1S/C14H9F6IN4O/c1-7(13(15,16)17)26-11-5-2-8(6-22-11)9-3-4-10-21-23-12(14(18,19)20)25(10)24-9/h2-7H,1H3
InChIKeyUXLNSJWAIATWAR-UHFFFAOYSA-N
MW490.15 g/mol
LogP3.98
Rot. Bonds3

About 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene

9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene (PubChem CID 161220660) has the molecular formula C14H9F6IN4O and a molecular weight of 490.15 g/mol. Its IUPAC name is 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
PubChem CID161220660
Molecular FormulaC14H9F6IN4O
Molecular Weight490.15 g/mol
Exact Mass489.97
IUPAC Name9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCC(Oc1ccc(C2=NN3C(C(F)(F)F)=NI=C3C=C2)cn1)C(F)(F)F
InChIInChI=1S/C14H9F6IN4O/c1-7(13(15,16)17)26-11-5-2-8(6-22-11)9-3-4-10-21-23-12(14(18,19)20)25(10)24-9/h2-7H,1H3
InChIKeyUXLNSJWAIATWAR-UHFFFAOYSA-N
XLogP3.98
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.15
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene with MolForge

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Related Compounds

6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-amine
CID 66277354
3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 153370780
7-methyl-3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155337969
3-[difluoro(methoxy)methyl]-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 149226272
N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
CID 66275313
3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 158044217
7-chloro-3-(1,1-difluoroethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 158044214
6-[6-[(2R)-3,3-difluorobutan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 175773581
[3-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanol
CID 66274832
5-chloro-3-(4-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 66692587
8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
CID 58230022
3-methyl-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
CID 123913843

Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The IUPAC name of 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene (CID 161220660) is 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene.
What is the SMILES notation for 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The canonical SMILES for 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene is CC(Oc1ccc(C2=NN3C(C(F)(F)F)=NI=C3C=C2)cn1)C(F)(F)F.
What is the InChIKey of 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The InChIKey is UXLNSJWAIATWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6IN4O/c1-7(13(15,16)17)26-11-5-2-8(6-22-11)9-3-4-10-21-23-12(14(18,19)20)25(10)24-9/h2-7H,1H3.
What are the key properties of 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene has a molecular weight of 490.15 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-7λ3-ioda-1,2,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene is sourced from PubChem (CID 161220660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).