N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline

C13H8BrF3N2O3 — CID 86671487

IUPACN-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline
SMILESCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H8BrF3N2O3/c1-22-10-5-8(16)11(17)12(13(10)19(20)21)18-9-3-2-6(14)4-7(9)15/h2-5,18H,1H3
InChIKeyNYGZOOOUWACKJL-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.53
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline

N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline (PubChem CID 86671487) has the molecular formula C13H8BrF3N2O3 and a molecular weight of 377.12 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline
PubChem CID86671487
Molecular FormulaC13H8BrF3N2O3
Molecular Weight377.12 g/mol
Exact Mass375.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline
SMILESCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H8BrF3N2O3/c1-22-10-5-8(16)11(17)12(13(10)19(20)21)18-9-3-2-6(14)4-7(9)15/h2-5,18H,1H3
InChIKeyNYGZOOOUWACKJL-UHFFFAOYSA-N
XLogP4.53
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline (CID 86671487) is N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline is COc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline?
The InChIKey is NYGZOOOUWACKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O3/c1-22-10-5-8(16)11(17)12(13(10)19(20)21)18-9-3-2-6(14)4-7(9)15/h2-5,18H,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline?
N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline has a molecular weight of 377.12 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2,3-difluoro-5-methoxy-6-nitroaniline is sourced from PubChem (CID 86671487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).