2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid

C21H16F3O2P — CID 166651658

IUPAC2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid
SMILESCc1cc(-c2c(F)c(F)c(-c3ccccc3)c(P)c2F)cc(C(=O)O)c1C
InChIInChI=1S/C21H16F3O2P/c1-10-8-13(9-14(11(10)2)21(25)26)15-17(22)18(23)16(20(27)19(15)24)12-6-4-3-5-7-12/h3-9H,27H2,1-2H3,(H,25,26)
InChIKeyPQNRCYAJYFXJKV-UHFFFAOYSA-N
MW388.33 g/mol
LogP5.25
Rot. Bonds3

About 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid

2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid (PubChem CID 166651658) has the molecular formula C21H16F3O2P and a molecular weight of 388.33 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid
PubChem CID166651658
Molecular FormulaC21H16F3O2P
Molecular Weight388.33 g/mol
Exact Mass388.08
IUPAC Name2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid
SMILESCc1cc(-c2c(F)c(F)c(-c3ccccc3)c(P)c2F)cc(C(=O)O)c1C
InChIInChI=1S/C21H16F3O2P/c1-10-8-13(9-14(11(10)2)21(25)26)15-17(22)18(23)16(20(27)19(15)24)12-6-4-3-5-7-12/h3-9H,27H2,1-2H3,(H,25,26)
InChIKeyPQNRCYAJYFXJKV-UHFFFAOYSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid
CID 166863782
3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid
CID 166652186
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
4-phenyl-N-(4-phenylphenyl)-N-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]aniline
CID 163845903
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
4-amino-3-fluoro-2,5-dimethylbenzoic acid
CID 84768928
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-hydroxy-4-methyl-3-phenylbenzoic acid
CID 71254300
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid (CID 166651658) is 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid is Cc1cc(-c2c(F)c(F)c(-c3ccccc3)c(P)c2F)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid?
The InChIKey is PQNRCYAJYFXJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3O2P/c1-10-8-13(9-14(11(10)2)21(25)26)15-17(22)18(23)16(20(27)19(15)24)12-6-4-3-5-7-12/h3-9H,27H2,1-2H3,(H,25,26).
What are the key properties of 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid?
2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid has a molecular weight of 388.33 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzoic acid is sourced from PubChem (CID 166651658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).