(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate

C21H12F7NO2 — CID 142108958

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
SMILESCc1ccc(Nc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc(F)c2F)c(C)c1
InChIInChI=1S/C21H12F7NO2/c1-8-3-6-12(9(2)7-8)29-19-10(4-5-11(22)13(19)23)21(30)31-20-17(27)15(25)14(24)16(26)18(20)28/h3-7,29H,1-2H3
InChIKeyVFJGGKIFQPPXBL-UHFFFAOYSA-N
MW443.32 g/mol
LogP6.24
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate

(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate (PubChem CID 142108958) has the molecular formula C21H12F7NO2 and a molecular weight of 443.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
PubChem CID142108958
Molecular FormulaC21H12F7NO2
Molecular Weight443.32 g/mol
Exact Mass443.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
SMILESCc1ccc(Nc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc(F)c2F)c(C)c1
InChIInChI=1S/C21H12F7NO2/c1-8-3-6-12(9(2)7-8)29-19-10(4-5-11(22)13(19)23)21(30)31-20-17(27)15(25)14(24)16(26)18(20)28/h3-7,29H,1-2H3
InChIKeyVFJGGKIFQPPXBL-UHFFFAOYSA-N
XLogP6.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate
CID 142108925
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
4-(2,4-dimethylanilino)-3,5-difluorobenzoic acid
CID 63539306
[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
CID 170207894
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate (CID 142108958) is (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate is Cc1ccc(Nc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc(F)c2F)c(C)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
The InChIKey is VFJGGKIFQPPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7NO2/c1-8-3-6-12(9(2)7-8)29-19-10(4-5-11(22)13(19)23)21(30)31-20-17(27)15(25)14(24)16(26)18(20)28/h3-7,29H,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate has a molecular weight of 443.32 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate is sourced from PubChem (CID 142108958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).