5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline

C8H5BrF4N2O3 — CID 19744225

IUPAC5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline
SMILESNc1cc(Br)c(OC(F)(F)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF4N2O3/c9-3-1-4(14)5(15(16)17)2-6(3)18-8(12,13)7(10)11/h1-2,7H,14H2
InChIKeyCXSQRHVSIPIOAA-UHFFFAOYSA-N
MW333.04 g/mol
LogP3.18
Rot. Bonds4

About 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline

5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline (PubChem CID 19744225) has the molecular formula C8H5BrF4N2O3 and a molecular weight of 333.04 g/mol. Its IUPAC name is 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline
PubChem CID19744225
Molecular FormulaC8H5BrF4N2O3
Molecular Weight333.04 g/mol
Exact Mass331.94
IUPAC Name5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline
SMILESNc1cc(Br)c(OC(F)(F)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF4N2O3/c9-3-1-4(14)5(15(16)17)2-6(3)18-8(12,13)7(10)11/h1-2,7H,14H2
InChIKeyCXSQRHVSIPIOAA-UHFFFAOYSA-N
XLogP3.18
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.04
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline?
The IUPAC name of 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline (CID 19744225) is 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline.
What is the SMILES notation for 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline?
The canonical SMILES for 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline is Nc1cc(Br)c(OC(F)(F)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline?
The InChIKey is CXSQRHVSIPIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4N2O3/c9-3-1-4(14)5(15(16)17)2-6(3)18-8(12,13)7(10)11/h1-2,7H,14H2.
What are the key properties of 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline?
5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline has a molecular weight of 333.04 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)aniline is sourced from PubChem (CID 19744225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).