4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline

C8H6BrF3N2O3 — CID 90027506

IUPAC4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline
SMILESCNc1c(OC(F)(F)F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrF3N2O3/c1-13-7-5(14(15)16)2-4(9)3-6(7)17-8(10,11)12/h2-3,13H,1H3
InChIKeyHVIBYVUMMHTBER-UHFFFAOYSA-N
MW315.05 g/mol
LogP3.30
Rot. Bonds3

About 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline

4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline (PubChem CID 90027506) has the molecular formula C8H6BrF3N2O3 and a molecular weight of 315.05 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline
PubChem CID90027506
Molecular FormulaC8H6BrF3N2O3
Molecular Weight315.05 g/mol
Exact Mass313.95
IUPAC Name4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline
SMILESCNc1c(OC(F)(F)F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrF3N2O3/c1-13-7-5(14(15)16)2-4(9)3-6(7)17-8(10,11)12/h2-3,13H,1H3
InChIKeyHVIBYVUMMHTBER-UHFFFAOYSA-N
XLogP3.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.05
LogP ≤ 53.30
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 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline (CID 90027506) is 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline is CNc1c(OC(F)(F)F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline?
The InChIKey is HVIBYVUMMHTBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O3/c1-13-7-5(14(15)16)2-4(9)3-6(7)17-8(10,11)12/h2-3,13H,1H3.
What are the key properties of 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline?
4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline has a molecular weight of 315.05 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 90027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).