4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline

C8H7BrF2N2O3 — CID 146372797

IUPAC4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline
SMILESCNc1c(OC(F)F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7BrF2N2O3/c1-12-7-5(13(14)15)2-4(9)3-6(7)16-8(10)11/h2-3,8,12H,1H3
InChIKeyRIRFJAPZSGXMDO-UHFFFAOYSA-N
MW297.06 g/mol
LogP3.00
Rot. Bonds4

About 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline

4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline (PubChem CID 146372797) has the molecular formula C8H7BrF2N2O3 and a molecular weight of 297.06 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline
PubChem CID146372797
Molecular FormulaC8H7BrF2N2O3
Molecular Weight297.06 g/mol
Exact Mass295.96
IUPAC Name4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline
SMILESCNc1c(OC(F)F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7BrF2N2O3/c1-12-7-5(13(14)15)2-4(9)3-6(7)16-8(10)11/h2-3,8,12H,1H3
InChIKeyRIRFJAPZSGXMDO-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.06
LogP ≤ 53.00
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-2-(difluoromethoxy)-N-methyl-6-nitroaniline?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline (CID 146372797) is 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline is CNc1c(OC(F)F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline?
The InChIKey is RIRFJAPZSGXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O3/c1-12-7-5(13(14)15)2-4(9)3-6(7)16-8(10)11/h2-3,8,12H,1H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline?
4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline has a molecular weight of 297.06 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline is sourced from PubChem (CID 146372797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).