2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline

C18H13Cl2F3N4O — CID 71729804

IUPAC2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline
SMILESCC1CN=C(c2cc(Cl)c(N)c(Cl)c2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21
InChIInChI=1S/C18H13Cl2F3N4O/c1-8-7-25-16(9-4-12(19)15(24)13(20)5-9)17-11-3-2-10(18(21,22)23)6-14(11)27(28)26(8)17/h2-6,8H,7,24H2,1H3
InChIKeyCYLVPGBVJPPVJS-UHFFFAOYSA-N
MW429.23 g/mol
LogP4.59
Rot. Bonds1

About 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline

2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline (PubChem CID 71729804) has the molecular formula C18H13Cl2F3N4O and a molecular weight of 429.23 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline
PubChem CID71729804
Molecular FormulaC18H13Cl2F3N4O
Molecular Weight429.23 g/mol
Exact Mass428.04
IUPAC Name2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline
SMILESCC1CN=C(c2cc(Cl)c(N)c(Cl)c2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21
InChIInChI=1S/C18H13Cl2F3N4O/c1-8-7-25-16(9-4-12(19)15(24)13(20)5-9)17-11-3-2-10(18(21,22)23)6-14(11)27(28)26(8)17/h2-6,8H,7,24H2,1H3
InChIKeyCYLVPGBVJPPVJS-UHFFFAOYSA-N
XLogP4.59
TPSA70.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
The IUPAC name of 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline (CID 71729804) is 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
The canonical SMILES for 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline is CC1CN=C(c2cc(Cl)c(N)c(Cl)c2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21.
What is the InChIKey of 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
The InChIKey is CYLVPGBVJPPVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O/c1-8-7-25-16(9-4-12(19)15(24)13(20)5-9)17-11-3-2-10(18(21,22)23)6-14(11)27(28)26(8)17/h2-6,8H,7,24H2,1H3.
What are the key properties of 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline has a molecular weight of 429.23 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline is sourced from PubChem (CID 71729804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).