1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C11H10Br3F3O2 — CID 107745646

IUPAC1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESFC(F)(F)COCCOc1c(Br)cc(CBr)cc1Br
InChIInChI=1S/C11H10Br3F3O2/c12-5-7-3-8(13)10(9(14)4-7)19-2-1-18-6-11(15,16)17/h3-4H,1-2,5-6H2
InChIKeyMKGZZOSRQIBUJN-UHFFFAOYSA-N
MW470.91 g/mol
LogP5.06
Rot. Bonds6

About 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 107745646) has the molecular formula C11H10Br3F3O2 and a molecular weight of 470.91 g/mol. Its IUPAC name is 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID107745646
Molecular FormulaC11H10Br3F3O2
Molecular Weight470.91 g/mol
Exact Mass467.82
IUPAC Name1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESFC(F)(F)COCCOc1c(Br)cc(CBr)cc1Br
InChIInChI=1S/C11H10Br3F3O2/c12-5-7-3-8(13)10(9(14)4-7)19-2-1-18-6-11(15,16)17/h3-4H,1-2,5-6H2
InChIKeyMKGZZOSRQIBUJN-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499
5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490739
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741653
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
1-bromo-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202998
5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 63214533
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 54962323
5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene
CID 43141520
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 107745646) is 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is FC(F)(F)COCCOc1c(Br)cc(CBr)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is MKGZZOSRQIBUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3F3O2/c12-5-7-3-8(13)10(9(14)4-7)19-2-1-18-6-11(15,16)17/h3-4H,1-2,5-6H2.
What are the key properties of 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 470.91 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 107745646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).