1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene

C9H7Cl5 — CID 59488975

IUPAC1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene
SMILESCc1cc(CC(Cl)(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl5/c1-5-2-6(4-9(12,13)14)8(11)3-7(5)10/h2-3H,4H2,1H3
InChIKeyRBFUQFXWNLXWTF-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.21
Rot. Bonds1

About 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene

1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene (PubChem CID 59488975) has the molecular formula C9H7Cl5 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene.

Molecular Properties

Compound Name1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene
PubChem CID59488975
Molecular FormulaC9H7Cl5
Molecular Weight292.42 g/mol
Exact Mass289.90
IUPAC Name1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene
SMILESCc1cc(CC(Cl)(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl5/c1-5-2-6(4-9(12,13)14)8(11)3-7(5)10/h2-3H,4H2,1H3
InChIKeyRBFUQFXWNLXWTF-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.21
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 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene?
The IUPAC name of 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene (CID 59488975) is 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene.
What is the SMILES notation for 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene?
The canonical SMILES for 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene is Cc1cc(CC(Cl)(Cl)Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene?
The InChIKey is RBFUQFXWNLXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl5/c1-5-2-6(4-9(12,13)14)8(11)3-7(5)10/h2-3H,4H2,1H3.
What are the key properties of 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene?
1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene has a molecular weight of 292.42 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-methyl-4-(2,2,2-trichloroethyl)benzene is sourced from PubChem (CID 59488975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).