2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid

C21H14F2NO2+ — CID 140979144

IUPAC2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid
SMILESC[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccccc3)c(F)c(F)cc21
InChIInChI=1S/C21H13F2NO2/c1-24-15-10-6-5-9-13(15)18(21(25)26)19-16(24)11-14(22)20(23)17(19)12-7-3-2-4-8-12/h2-11H,1H3/p+1
InChIKeyMNUOKZIVVDAMQG-UHFFFAOYSA-O
MW350.34 g/mol
LogP4.46
Rot. Bonds2

About 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid

2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid (PubChem CID 140979144) has the molecular formula C21H14F2NO2+ and a molecular weight of 350.34 g/mol. Its IUPAC name is 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid.

Molecular Properties

Compound Name2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid
PubChem CID140979144
Molecular FormulaC21H14F2NO2+
Molecular Weight350.34 g/mol
Exact Mass350.10
IUPAC Name2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid
SMILESC[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccccc3)c(F)c(F)cc21
InChIInChI=1S/C21H13F2NO2/c1-24-15-10-6-5-9-13(15)18(21(25)26)19-16(24)11-14(22)20(23)17(19)12-7-3-2-4-8-12/h2-11H,1H3/p+1
InChIKeyMNUOKZIVVDAMQG-UHFFFAOYSA-O
XLogP4.46
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid
CID 154095058
1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
CID 163206272
1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid
CID 54514808
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
CID 173116040
CID 173116040
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
CID 15229707
CID 15229707
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
CID 173115969
CID 173115969
5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid
CID 88716926

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid?
The IUPAC name of 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid (CID 140979144) is 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid.
What is the SMILES notation for 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid?
The canonical SMILES for 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid is C[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccccc3)c(F)c(F)cc21.
What is the InChIKey of 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid?
The InChIKey is MNUOKZIVVDAMQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13F2NO2/c1-24-15-10-6-5-9-13(15)18(21(25)26)19-16(24)11-14(22)20(23)17(19)12-7-3-2-4-8-12/h2-11H,1H3/p+1.
What are the key properties of 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid?
2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid is sourced from PubChem (CID 140979144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).