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

C10H9Cl2F3O2 — CID 104666188

IUPAC5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
SMILESCOc1cc(Cl)cc(CCl)c1OCC(F)(F)F
InChIInChI=1S/C10H9Cl2F3O2/c1-16-8-3-7(12)2-6(4-11)9(8)17-5-10(13,14)15/h2-3H,4-5H2,1H3
InChIKeyHDTHCMZEMWTHQD-UHFFFAOYSA-N
MW289.08 g/mol
LogP4.03
Rot. Bonds4

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

5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 104666188) has the molecular formula C10H9Cl2F3O2 and a molecular weight of 289.08 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID104666188
Molecular FormulaC10H9Cl2F3O2
Molecular Weight289.08 g/mol
Exact Mass287.99
IUPAC Name5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
SMILESCOc1cc(Cl)cc(CCl)c1OCC(F)(F)F
InChIInChI=1S/C10H9Cl2F3O2/c1-16-8-3-7(12)2-6(4-11)9(8)17-5-10(13,14)15/h2-3H,4-5H2,1H3
InChIKeyHDTHCMZEMWTHQD-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 104667037
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454056
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
CID 104666298
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943
5-bromo-2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]pyridine
CID 104799223

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene (CID 104666188) is 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene is COc1cc(Cl)cc(CCl)c1OCC(F)(F)F.
What is the InChIKey of 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is HDTHCMZEMWTHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F3O2/c1-16-8-3-7(12)2-6(4-11)9(8)17-5-10(13,14)15/h2-3H,4-5H2,1H3.
What are the key properties of 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene?
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 289.08 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 104666188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).