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

C23H17BrF7NO2 — CID 142108925

IUPACethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate
SMILESCC.Cc1ccc(Nc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(Br)c(F)c2F)c(C)c1
InChIInChI=1S/C21H11BrF7NO2.C2H6/c1-7-3-4-11(8(2)5-7)30-19-9(6-10(22)12(23)16(19)27)21(31)32-20-17(28)14(25)13(24)15(26)18(20)29;1-2/h3-6,30H,1-2H3;1-2H3
InChIKeyUTYHNTLLNBNLQQ-UHFFFAOYSA-N
MW552.28 g/mol
LogP8.03
Rot. Bonds4

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

ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate (PubChem CID 142108925) has the molecular formula C23H17BrF7NO2 and a molecular weight of 552.28 g/mol. Its IUPAC name is ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate.

Molecular Properties

Compound Nameethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate
PubChem CID142108925
Molecular FormulaC23H17BrF7NO2
Molecular Weight552.28 g/mol
Exact Mass551.03
IUPAC Nameethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate
SMILESCC.Cc1ccc(Nc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(Br)c(F)c2F)c(C)c1
InChIInChI=1S/C21H11BrF7NO2.C2H6/c1-7-3-4-11(8(2)5-7)30-19-9(6-10(22)12(23)16(19)27)21(31)32-20-17(28)14(25)13(24)15(26)18(20)29;1-2/h3-6,30H,1-2H3;1-2H3
InChIKeyUTYHNTLLNBNLQQ-UHFFFAOYSA-N
XLogP8.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.28
LogP ≤ 58.03
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'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
CID 142108958
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
CID 23398487
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
N-(2,4-dimethylphenyl)-2,3-difluoro-4,6-dimethylaniline
CID 18337061
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
4-(2,4-dimethylanilino)-3,5-difluorobenzoic acid
CID 63539306
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
3-bromo-N-(2,4-dimethylphenyl)-2-fluorobenzamide
CID 106543986
2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane
CID 142085687
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

Frequently Asked Questions

What is the IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
The IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate (CID 142108925) is ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate.
What is the SMILES notation for ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
The canonical SMILES for ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate is CC.Cc1ccc(Nc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(Br)c(F)c2F)c(C)c1.
What is the InChIKey of ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
The InChIKey is UTYHNTLLNBNLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrF7NO2.C2H6/c1-7-3-4-11(8(2)5-7)30-19-9(6-10(22)12(23)16(19)27)21(31)32-20-17(28)14(25)13(24)15(26)18(20)29;1-2/h3-6,30H,1-2H3;1-2H3.
What are the key properties of ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate?
ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate has a molecular weight of 552.28 g/mol, XLogP of 8.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate is sourced from PubChem (CID 142108925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).