4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline

C11H11BrF2N2O3 — CID 153296398

IUPAC4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline
SMILESCC/C(=C/Nc1ccc(Br)cc1OC(F)F)[N+](=O)[O-]
InChIInChI=1S/C11H11BrF2N2O3/c1-2-8(16(17)18)6-15-9-4-3-7(12)5-10(9)19-11(13)14/h3-6,11,15H,2H2,1H3/b8-6-
InChIKeyJEAFMMZIOXZIIW-VURMDHGXSA-N
MW337.12 g/mol
LogP3.99
Rot. Bonds6

About 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline

4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline (PubChem CID 153296398) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline
PubChem CID153296398
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC Name4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline
SMILESCC/C(=C/Nc1ccc(Br)cc1OC(F)F)[N+](=O)[O-]
InChIInChI=1S/C11H11BrF2N2O3/c1-2-8(16(17)18)6-15-9-4-3-7(12)5-10(9)19-11(13)14/h3-6,11,15H,2H2,1H3/b8-6-
InChIKeyJEAFMMZIOXZIIW-VURMDHGXSA-N
XLogP3.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 53.99
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-[(Z)-2-nitrobut-1-enyl]aniline?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline (CID 153296398) is 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline is CC/C(=C/Nc1ccc(Br)cc1OC(F)F)[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline?
The InChIKey is JEAFMMZIOXZIIW-VURMDHGXSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c1-2-8(16(17)18)6-15-9-4-3-7(12)5-10(9)19-11(13)14/h3-6,11,15H,2H2,1H3/b8-6-.
What are the key properties of 4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline?
4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline has a molecular weight of 337.12 g/mol, XLogP of 3.99, 6 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-[(Z)-2-nitrobut-1-enyl]aniline is sourced from PubChem (CID 153296398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).