N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide

C14H8BrClF2N2O4 — CID 16613954

IUPACN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1OC(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8BrClF2N2O4/c15-10-5-8(16)6-11(12(10)24-14(17)18)19-13(21)7-1-3-9(4-2-7)20(22)23/h1-6,14H,(H,19,21)
InChIKeyAZRWIKRAURKDTK-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.86
Rot. Bonds5

About N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide

N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide (PubChem CID 16613954) has the molecular formula C14H8BrClF2N2O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide
PubChem CID16613954
Molecular FormulaC14H8BrClF2N2O4
Molecular Weight421.58 g/mol
Exact Mass419.93
IUPAC NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1OC(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8BrClF2N2O4/c15-10-5-8(16)6-11(12(10)24-14(17)18)19-13(21)7-1-3-9(4-2-7)20(22)23/h1-6,14H,(H,19,21)
InChIKeyAZRWIKRAURKDTK-UHFFFAOYSA-N
XLogP4.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.86
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 N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide (CID 16613954) is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide is O=C(Nc1cc(Cl)cc(Br)c1OC(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide?
The InChIKey is AZRWIKRAURKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClF2N2O4/c15-10-5-8(16)6-11(12(10)24-14(17)18)19-13(21)7-1-3-9(4-2-7)20(22)23/h1-6,14H,(H,19,21).
What are the key properties of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide?
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide has a molecular weight of 421.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 16613954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).