[2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone

C19H5BrF9NO — CID 56834786

IUPAC[2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1Nc1ccc(Br)cc1
InChIInChI=1S/C19H5BrF9NO/c20-5-1-3-6(4-2-5)30-18-8(11(23)14(26)16(28)17(18)29)19(31)7-9(21)12(24)15(27)13(25)10(7)22/h1-4,30H
InChIKeyUEJSQGYNUFIRKY-UHFFFAOYSA-N
MW514.14 g/mol
LogP6.68
Rot. Bonds4

About [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone

[2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 56834786) has the molecular formula C19H5BrF9NO and a molecular weight of 514.14 g/mol. Its IUPAC name is [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID56834786
Molecular FormulaC19H5BrF9NO
Molecular Weight514.14 g/mol
Exact Mass512.94
IUPAC Name[2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1Nc1ccc(Br)cc1
InChIInChI=1S/C19H5BrF9NO/c20-5-1-3-6(4-2-5)30-18-8(11(23)14(26)16(28)17(18)29)19(31)7-9(21)12(24)15(27)13(25)10(7)22/h1-4,30H
InChIKeyUEJSQGYNUFIRKY-UHFFFAOYSA-N
XLogP6.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.14
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 56834786) is [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is UEJSQGYNUFIRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5BrF9NO/c20-5-1-3-6(4-2-5)30-18-8(11(23)14(26)16(28)17(18)29)19(31)7-9(21)12(24)15(27)13(25)10(7)22/h1-4,30H.
What are the key properties of [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 514.14 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-3,4,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 56834786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).