N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide

C8H3BrClF3N2O3 — CID 87293431

IUPACN-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(Cl)c(Br)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H3BrClF3N2O3/c9-3-1-6(15(17)18)5(2-4(3)10)14-7(16)8(11,12)13/h1-2H,(H,14,16)
InChIKeyRMHWQOPWSJKBNU-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.51
Rot. Bonds2

About N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide

N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide (PubChem CID 87293431) has the molecular formula C8H3BrClF3N2O3 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide
PubChem CID87293431
Molecular FormulaC8H3BrClF3N2O3
Molecular Weight347.47 g/mol
Exact Mass345.90
IUPAC NameN-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(Cl)c(Br)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H3BrClF3N2O3/c9-3-1-6(15(17)18)5(2-4(3)10)14-7(16)8(11,12)13/h1-2H,(H,14,16)
InChIKeyRMHWQOPWSJKBNU-UHFFFAOYSA-N
XLogP3.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide (CID 87293431) is N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide is O=C(Nc1cc(Cl)c(Br)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is RMHWQOPWSJKBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF3N2O3/c9-3-1-6(15(17)18)5(2-4(3)10)14-7(16)8(11,12)13/h1-2H,(H,14,16).
What are the key properties of N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 347.47 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-chloro-2-nitrophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87293431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).