1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene

C16H11Br2F6NO4 — CID 157315620

IUPAC1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-].COc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF3NO3.C8H6BrF3O/c1-16-7-2-4(8(10,11)12)5(9)3-6(7)13(14)15;1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-3H,1H3;2-4H,1H3
InChIKeyBDOCAIAMVSYWQC-UHFFFAOYSA-N
MW555.06 g/mol
LogP6.86
Rot. Bonds3

About 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene

1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene (PubChem CID 157315620) has the molecular formula C16H11Br2F6NO4 and a molecular weight of 555.06 g/mol. Its IUPAC name is 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene
PubChem CID157315620
Molecular FormulaC16H11Br2F6NO4
Molecular Weight555.06 g/mol
Exact Mass552.90
IUPAC Name1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-].COc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF3NO3.C8H6BrF3O/c1-16-7-2-4(8(10,11)12)5(9)3-6(7)13(14)15;1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-3H,1H3;2-4H,1H3
InChIKeyBDOCAIAMVSYWQC-UHFFFAOYSA-N
XLogP6.86
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.86
H-Bond Donors ≤ 50
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 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene (CID 157315620) is 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-].COc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene?
The InChIKey is BDOCAIAMVSYWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3.C8H6BrF3O/c1-16-7-2-4(8(10,11)12)5(9)3-6(7)13(14)15;1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-3H,1H3;2-4H,1H3.
What are the key properties of 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene?
1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene has a molecular weight of 555.06 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 157315620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).