4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C12H14BrF3O3 — CID 61490859

IUPAC4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCOc1ccc(CBr)cc1OCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3O3/c1-17-10-3-2-9(7-13)6-11(10)19-5-4-18-8-12(14,15)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyQMTVLSJJUQTUGV-UHFFFAOYSA-N
MW343.14 g/mol
LogP3.55
Rot. Bonds7

About 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 61490859) has the molecular formula C12H14BrF3O3 and a molecular weight of 343.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID61490859
Molecular FormulaC12H14BrF3O3
Molecular Weight343.14 g/mol
Exact Mass342.01
IUPAC Name4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCOc1ccc(CBr)cc1OCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3O3/c1-17-10-3-2-9(7-13)6-11(10)19-5-4-18-8-12(14,15)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyQMTVLSJJUQTUGV-UHFFFAOYSA-N
XLogP3.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 53.55
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

4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499
4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490686
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490739
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
(1R)-1-[3-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 63364673
2-[2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethoxy]ethanol
CID 61071627
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 61490859) is 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is COc1ccc(CBr)cc1OCCOCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is QMTVLSJJUQTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O3/c1-17-10-3-2-9(7-13)6-11(10)19-5-4-18-8-12(14,15)16/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 343.14 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 61490859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).