1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene

C9H7BrF4O2 — CID 171368249

IUPAC1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene
SMILESCOCOc1c(Br)cc(F)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF4O2/c1-15-4-16-8-6(9(12,13)14)2-5(11)3-7(8)10/h2-3H,4H2,1H3
InChIKeyLRKSMWNADUIOEJ-UHFFFAOYSA-N
MW303.05 g/mol
LogP3.59
Rot. Bonds3

About 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene

1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene (PubChem CID 171368249) has the molecular formula C9H7BrF4O2 and a molecular weight of 303.05 g/mol. Its IUPAC name is 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene
PubChem CID171368249
Molecular FormulaC9H7BrF4O2
Molecular Weight303.05 g/mol
Exact Mass301.96
IUPAC Name1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene
SMILESCOCOc1c(Br)cc(F)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF4O2/c1-15-4-16-8-6(9(12,13)14)2-5(11)3-7(8)10/h2-3H,4H2,1H3
InChIKeyLRKSMWNADUIOEJ-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.05
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene (CID 171368249) is 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene is COCOc1c(Br)cc(F)cc1C(F)(F)F.
What is the InChIKey of 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene?
The InChIKey is LRKSMWNADUIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O2/c1-15-4-16-8-6(9(12,13)14)2-5(11)3-7(8)10/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene?
1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene has a molecular weight of 303.05 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171368249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).