1-(dichloromethyl)-2-(trifluoromethyl)benzene

C8H5Cl2F3 — CID 606399

IUPAC1-(dichloromethyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1C(Cl)Cl
InChIInChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
InChIKeyJIJFXGFHPXLJME-UHFFFAOYSA-N
MW229.03 g/mol
LogP4.18
Rot. Bonds1

About 1-(dichloromethyl)-2-(trifluoromethyl)benzene

1-(dichloromethyl)-2-(trifluoromethyl)benzene (PubChem CID 606399) has the molecular formula C8H5Cl2F3 and a molecular weight of 229.03 g/mol. Its IUPAC name is 1-(dichloromethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(dichloromethyl)-2-(trifluoromethyl)benzene
PubChem CID606399
Molecular FormulaC8H5Cl2F3
Molecular Weight229.03 g/mol
Exact Mass227.97
IUPAC Name1-(dichloromethyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1C(Cl)Cl
InChIInChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
InChIKeyJIJFXGFHPXLJME-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.03
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(dichloromethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(dichloromethyl)-2-(trifluoromethyl)benzene (CID 606399) is 1-(dichloromethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(dichloromethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(dichloromethyl)-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1C(Cl)Cl.
What is the InChIKey of 1-(dichloromethyl)-2-(trifluoromethyl)benzene?
The InChIKey is JIJFXGFHPXLJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H.
What are the key properties of 1-(dichloromethyl)-2-(trifluoromethyl)benzene?
1-(dichloromethyl)-2-(trifluoromethyl)benzene has a molecular weight of 229.03 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 606399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).