1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene

C9H6Cl3F3O — CID 88529010

IUPAC1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene
SMILESFCC(F)(F)Oc1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C9H6Cl3F3O/c10-9(11,12)6-3-1-2-4-7(6)16-8(14,15)5-13/h1-4H,5H2
InChIKeySQXATHLCXQGGJB-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.45
Rot. Bonds3

About 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene

1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene (PubChem CID 88529010) has the molecular formula C9H6Cl3F3O and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene
PubChem CID88529010
Molecular FormulaC9H6Cl3F3O
Molecular Weight293.50 g/mol
Exact Mass291.94
IUPAC Name1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene
SMILESFCC(F)(F)Oc1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C9H6Cl3F3O/c10-9(11,12)6-3-1-2-4-7(6)16-8(14,15)5-13/h1-4H,5H2
InChIKeySQXATHLCXQGGJB-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene (CID 88529010) is 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene is FCC(F)(F)Oc1ccccc1C(Cl)(Cl)Cl.
What is the InChIKey of 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene?
The InChIKey is SQXATHLCXQGGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3F3O/c10-9(11,12)6-3-1-2-4-7(6)16-8(14,15)5-13/h1-4H,5H2.
What are the key properties of 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene?
1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene has a molecular weight of 293.50 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethyl)-2-(1,1,2-trifluoroethoxy)benzene is sourced from PubChem (CID 88529010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).