2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene

C8H5Cl2F3 — CID 22234987

IUPAC2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CCl)cc1Cl
InChIInChI=1S/C8H5Cl2F3/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-3H,4H2
InChIKeyYCWDJUYBLHBSSZ-UHFFFAOYSA-N
MW229.03 g/mol
LogP4.10
Rot. Bonds1

About 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene

2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene (PubChem CID 22234987) has the molecular formula C8H5Cl2F3 and a molecular weight of 229.03 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene
PubChem CID22234987
Molecular FormulaC8H5Cl2F3
Molecular Weight229.03 g/mol
Exact Mass227.97
IUPAC Name2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CCl)cc1Cl
InChIInChI=1S/C8H5Cl2F3/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-3H,4H2
InChIKeyYCWDJUYBLHBSSZ-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene (CID 22234987) is 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene is FC(F)(F)c1ccc(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene?
The InChIKey is YCWDJUYBLHBSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-3H,4H2.
What are the key properties of 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene?
2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene has a molecular weight of 229.03 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 22234987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).