1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene

C11H11Br2F3O2 — CID 43627287

IUPAC1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
SMILESCCOc1cc(CBr)cc(Br)c1OCC(F)(F)F
InChIInChI=1S/C11H11Br2F3O2/c1-2-17-9-4-7(5-12)3-8(13)10(9)18-6-11(14,15)16/h3-4H,2,5-6H2,1H3
InChIKeyXFWMXWMUPZJFHN-UHFFFAOYSA-N
MW392.01 g/mol
LogP4.68
Rot. Bonds5

About 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene

1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 43627287) has the molecular formula C11H11Br2F3O2 and a molecular weight of 392.01 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID43627287
Molecular FormulaC11H11Br2F3O2
Molecular Weight392.01 g/mol
Exact Mass389.91
IUPAC Name1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
SMILESCCOc1cc(CBr)cc(Br)c1OCC(F)(F)F
InChIInChI=1S/C11H11Br2F3O2/c1-2-17-9-4-7(5-12)3-8(13)10(9)18-6-11(14,15)16/h3-4H,2,5-6H2,1H3
InChIKeyXFWMXWMUPZJFHN-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.01
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 106705140
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499
5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene
CID 43141520
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224
4-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43627281
1-bromo-5-(bromomethyl)-3-ethoxy-2-pentan-2-yloxybenzene
CID 114013775
4-[2-[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]ethyl]pyridine
CID 60891685
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine
CID 102881723

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene (CID 43627287) is 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene is CCOc1cc(CBr)cc(Br)c1OCC(F)(F)F.
What is the InChIKey of 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is XFWMXWMUPZJFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2F3O2/c1-2-17-9-4-7(5-12)3-8(13)10(9)18-6-11(14,15)16/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene?
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 392.01 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 43627287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).