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

C12H13Br2F3O3 — CID 61490499

IUPAC1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCOc1cc(CBr)cc(Br)c1OCCOCC(F)(F)F
InChIInChI=1S/C12H13Br2F3O3/c1-18-10-5-8(6-13)4-9(14)11(10)20-3-2-19-7-12(15,16)17/h4-5H,2-3,6-7H2,1H3
InChIKeyCWEPLKONGJSNKT-UHFFFAOYSA-N
MW422.04 g/mol
LogP4.31
Rot. Bonds7

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

1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 61490499) has the molecular formula C12H13Br2F3O3 and a molecular weight of 422.04 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID61490499
Molecular FormulaC12H13Br2F3O3
Molecular Weight422.04 g/mol
Exact Mass419.92
IUPAC Name1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCOc1cc(CBr)cc(Br)c1OCCOCC(F)(F)F
InChIInChI=1S/C12H13Br2F3O3/c1-18-10-5-8(6-13)4-9(14)11(10)20-3-2-19-7-12(15,16)17/h4-5H,2-3,6-7H2,1H3
InChIKeyCWEPLKONGJSNKT-UHFFFAOYSA-N
XLogP4.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.04
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490739
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61492349
5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484428
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
CID 112590025

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 61490499) is 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is COc1cc(CBr)cc(Br)c1OCCOCC(F)(F)F.
What is the InChIKey of 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is CWEPLKONGJSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F3O3/c1-18-10-5-8(6-13)4-9(14)11(10)20-3-2-19-7-12(15,16)17/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 422.04 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 61490499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).