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

C12H14ClF3O3 — CID 61490544

IUPAC1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCOc1ccc(CCl)c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C12H14ClF3O3/c1-17-10-3-2-9(7-13)11(6-10)19-5-4-18-8-12(14,15)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBUILTFPJSRNJPP-UHFFFAOYSA-N
MW298.69 g/mol
LogP3.39
Rot. Bonds7

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

1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 61490544) has the molecular formula C12H14ClF3O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID61490544
Molecular FormulaC12H14ClF3O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCOc1ccc(CCl)c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C12H14ClF3O3/c1-17-10-3-2-9(7-13)11(6-10)19-5-4-18-8-12(14,15)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBUILTFPJSRNJPP-UHFFFAOYSA-N
XLogP3.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 53.39
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-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328
2-[5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanamine
CID 61490558
1-(chloromethyl)-4-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54958015
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine
CID 61490995
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
CID 61268907
N-[[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056447
1-(bromomethyl)-2-(2-ethoxyethoxy)-4-methoxybenzene
CID 61267808
2-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]pyrimidine
CID 62700508
2-[2-(2-butoxyethoxy)-4-methoxyphenyl]ethanamine
CID 61483570

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 61490544) is 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is COc1ccc(CCl)c(OCCOCC(F)(F)F)c1.
What is the InChIKey of 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is BUILTFPJSRNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O3/c1-17-10-3-2-9(7-13)11(6-10)19-5-4-18-8-12(14,15)16/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 298.69 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 61490544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).