2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium

C26H14F10NO+ — CID 170219895

IUPAC2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium
SMILESCc1c(C(F)(F)F)cc2c(oc3cc(C(F)(F)F)c(F)cc32)c1-c1ccc2cc(C(F)(F)F)ccc2[n+]1C
InChIInChI=1S/C26H14F10NO/c1-11-16(25(31,32)33)8-15-14-9-18(27)17(26(34,35)36)10-21(14)38-23(15)22(11)20-5-3-12-7-13(24(28,29)30)4-6-19(12)37(20)2/h3-10H,1-2H3/q+1
InChIKeyJBLKPRHUTLNHSU-UHFFFAOYSA-N
MW546.38 g/mol
LogP8.73
Rot. Bonds1

About 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium

2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium (PubChem CID 170219895) has the molecular formula C26H14F10NO+ and a molecular weight of 546.38 g/mol. Its IUPAC name is 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium.

Molecular Properties

Compound Name2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium
PubChem CID170219895
Molecular FormulaC26H14F10NO+
Molecular Weight546.38 g/mol
Exact Mass546.09
IUPAC Name2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium
SMILESCc1c(C(F)(F)F)cc2c(oc3cc(C(F)(F)F)c(F)cc32)c1-c1ccc2cc(C(F)(F)F)ccc2[n+]1C
InChIInChI=1S/C26H14F10NO/c1-11-16(25(31,32)33)8-15-14-9-18(27)17(26(34,35)36)10-21(14)38-23(15)22(11)20-5-3-12-7-13(24(28,29)30)4-6-19(12)37(20)2/h3-10H,1-2H3/q+1
InChIKeyJBLKPRHUTLNHSU-UHFFFAOYSA-N
XLogP8.73
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium?
The IUPAC name of 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium (CID 170219895) is 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium.
What is the SMILES notation for 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium?
The canonical SMILES for 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium is Cc1c(C(F)(F)F)cc2c(oc3cc(C(F)(F)F)c(F)cc32)c1-c1ccc2cc(C(F)(F)F)ccc2[n+]1C.
What is the InChIKey of 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium?
The InChIKey is JBLKPRHUTLNHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F10NO/c1-11-16(25(31,32)33)8-15-14-9-18(27)17(26(34,35)36)10-21(14)38-23(15)22(11)20-5-3-12-7-13(24(28,29)30)4-6-19(12)37(20)2/h3-10H,1-2H3/q+1.
What are the key properties of 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium?
2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium has a molecular weight of 546.38 g/mol, XLogP of 8.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium is sourced from PubChem (CID 170219895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).