1-bromo-3-nitro-5-(trifluoromethyl)benzene

C7H3BrF3NO2 — CID 7015411

IUPAC1-bromo-3-nitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
InChIKeyYHTVYRKVFAFVLP-UHFFFAOYSA-N
MW270.00 g/mol
LogP3.38
Rot. Bonds1

About 1-bromo-3-nitro-5-(trifluoromethyl)benzene

1-bromo-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 7015411) has the molecular formula C7H3BrF3NO2 and a molecular weight of 270.00 g/mol. Its IUPAC name is 1-bromo-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-nitro-5-(trifluoromethyl)benzene
PubChem CID7015411
Molecular FormulaC7H3BrF3NO2
Molecular Weight270.00 g/mol
Exact Mass268.93
IUPAC Name1-bromo-3-nitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
InChIKeyYHTVYRKVFAFVLP-UHFFFAOYSA-N
XLogP3.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.00
LogP ≤ 53.38
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 1-bromo-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-nitro-5-(trifluoromethyl)benzene (CID 7015411) is 1-bromo-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-nitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is YHTVYRKVFAFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H.
What are the key properties of 1-bromo-3-nitro-5-(trifluoromethyl)benzene?
1-bromo-3-nitro-5-(trifluoromethyl)benzene has a molecular weight of 270.00 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 7015411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).