5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C13H15Cl2F3O3 — CID 104666332

IUPAC5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCOc1cc(Cl)cc(CCl)c1OCCCOCC(F)(F)F
InChIInChI=1S/C13H15Cl2F3O3/c1-19-11-6-10(15)5-9(7-14)12(11)21-4-2-3-20-8-13(16,17)18/h5-6H,2-4,7-8H2,1H3
InChIKeyNNDRMDFLIOVXGY-UHFFFAOYSA-N
MW347.16 g/mol
LogP4.44
Rot. Bonds8

About 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 104666332) has the molecular formula C13H15Cl2F3O3 and a molecular weight of 347.16 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID104666332
Molecular FormulaC13H15Cl2F3O3
Molecular Weight347.16 g/mol
Exact Mass346.04
IUPAC Name5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCOc1cc(Cl)cc(CCl)c1OCCCOCC(F)(F)F
InChIInChI=1S/C13H15Cl2F3O3/c1-19-11-6-10(15)5-9(7-14)12(11)21-4-2-3-20-8-13(16,17)18/h5-6H,2-4,7-8H2,1H3
InChIKeyNNDRMDFLIOVXGY-UHFFFAOYSA-N
XLogP4.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 54.44
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

5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454056
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
2-[5-chloro-3-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103181909
1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 104667037
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
N-[[5-chloro-2-(3-fluoropropoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 104665060
2-[2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528471

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 104666332) is 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is COc1cc(Cl)cc(CCl)c1OCCCOCC(F)(F)F.
What is the InChIKey of 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is NNDRMDFLIOVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2F3O3/c1-19-11-6-10(15)5-9(7-14)12(11)21-4-2-3-20-8-13(16,17)18/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 347.16 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 104666332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).