2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene

C8H4BrF4NO2 — CID 131625974

IUPAC2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(C(F)F)c(Br)c(C(F)F)c1
InChIInChI=1S/C8H4BrF4NO2/c9-6-4(7(10)11)1-3(14(15)16)2-5(6)8(12)13/h1-2,7-8H
InChIKeyDCOXLYUHHKVWHI-UHFFFAOYSA-N
MW302.02 g/mol
LogP4.23
Rot. Bonds3

About 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene

2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene (PubChem CID 131625974) has the molecular formula C8H4BrF4NO2 and a molecular weight of 302.02 g/mol. Its IUPAC name is 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene
PubChem CID131625974
Molecular FormulaC8H4BrF4NO2
Molecular Weight302.02 g/mol
Exact Mass300.94
IUPAC Name2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(C(F)F)c(Br)c(C(F)F)c1
InChIInChI=1S/C8H4BrF4NO2/c9-6-4(7(10)11)1-3(14(15)16)2-5(6)8(12)13/h1-2,7-8H
InChIKeyDCOXLYUHHKVWHI-UHFFFAOYSA-N
XLogP4.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.02
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene?
The IUPAC name of 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene (CID 131625974) is 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene.
What is the SMILES notation for 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene?
The canonical SMILES for 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene is O=[N+]([O-])c1cc(C(F)F)c(Br)c(C(F)F)c1.
What is the InChIKey of 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene?
The InChIKey is DCOXLYUHHKVWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF4NO2/c9-6-4(7(10)11)1-3(14(15)16)2-5(6)8(12)13/h1-2,7-8H.
What are the key properties of 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene?
2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene has a molecular weight of 302.02 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene is sourced from PubChem (CID 131625974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).