1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide

C20H14BrF6NO — CID 170683396

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc2c(ccc[n+]2CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Br-]
InChIInChI=1S/C20H14F6NO.BrH/c1-12-4-5-17-13(7-12)3-2-6-27(17)11-18(28)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyMFLOPGLKALBBKO-UHFFFAOYSA-M
MW478.23 g/mol
LogP2.36
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide

1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide (PubChem CID 170683396) has the molecular formula C20H14BrF6NO and a molecular weight of 478.23 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
PubChem CID170683396
Molecular FormulaC20H14BrF6NO
Molecular Weight478.23 g/mol
Exact Mass477.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc2c(ccc[n+]2CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Br-]
InChIInChI=1S/C20H14F6NO.BrH/c1-12-4-5-17-13(7-12)3-2-6-27(17)11-18(28)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyMFLOPGLKALBBKO-UHFFFAOYSA-M
XLogP2.36
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.23
LogP ≤ 52.36
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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Related Compounds

1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742923
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742814
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486707
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741620
1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
CID 118856709

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide (CID 170683396) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide is Cc1ccc2c(ccc[n+]2CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Br-].
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
The InChIKey is MFLOPGLKALBBKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F6NO.BrH/c1-12-4-5-17-13(7-12)3-2-6-27(17)11-18(28)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide has a molecular weight of 478.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 170683396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).