1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene

C9H8BrF2NO2 — CID 156891322

IUPAC1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene
SMILESO=[N+]([O-])CC(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C9H8BrF2NO2/c10-7-3-1-6(2-4-7)8(9(11)12)5-13(14)15/h1-4,8-9H,5H2
InChIKeyCLQCEECCNZNZBX-UHFFFAOYSA-N
MW280.07 g/mol
LogP3.07
Rot. Bonds4

About 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene

1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene (PubChem CID 156891322) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene
PubChem CID156891322
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Name1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene
SMILESO=[N+]([O-])CC(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C9H8BrF2NO2/c10-7-3-1-6(2-4-7)8(9(11)12)5-13(14)15/h1-4,8-9H,5H2
InChIKeyCLQCEECCNZNZBX-UHFFFAOYSA-N
XLogP3.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 53.07
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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Related Compounds

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CID 88995259
1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene (CID 156891322) is 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene is O=[N+]([O-])CC(c1ccc(Br)cc1)C(F)F.
What is the InChIKey of 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene?
The InChIKey is CLQCEECCNZNZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c10-7-3-1-6(2-4-7)8(9(11)12)5-13(14)15/h1-4,8-9H,5H2.
What are the key properties of 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene?
1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene has a molecular weight of 280.07 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene is sourced from PubChem (CID 156891322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).