1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene

C8H5Cl3F2O — CID 23312569

IUPAC1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene
SMILESCc1ccc(Cl)c(OC(F)(F)Cl)c1Cl
InChIInChI=1S/C8H5Cl3F2O/c1-4-2-3-5(9)7(6(4)10)14-8(11,12)13/h2-3H,1H3
InChIKeyJVHBJGOLFMUYHO-UHFFFAOYSA-N
MW261.48 g/mol
LogP4.47
Rot. Bonds2

About 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene

1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene (PubChem CID 23312569) has the molecular formula C8H5Cl3F2O and a molecular weight of 261.48 g/mol. Its IUPAC name is 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene
PubChem CID23312569
Molecular FormulaC8H5Cl3F2O
Molecular Weight261.48 g/mol
Exact Mass259.94
IUPAC Name1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene
SMILESCc1ccc(Cl)c(OC(F)(F)Cl)c1Cl
InChIInChI=1S/C8H5Cl3F2O/c1-4-2-3-5(9)7(6(4)10)14-8(11,12)13/h2-3H,1H3
InChIKeyJVHBJGOLFMUYHO-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.48
LogP ≤ 54.47
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 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene?
The IUPAC name of 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene (CID 23312569) is 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene.
What is the SMILES notation for 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene?
The canonical SMILES for 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene is Cc1ccc(Cl)c(OC(F)(F)Cl)c1Cl.
What is the InChIKey of 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene?
The InChIKey is JVHBJGOLFMUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3F2O/c1-4-2-3-5(9)7(6(4)10)14-8(11,12)13/h2-3H,1H3.
What are the key properties of 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene?
1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene has a molecular weight of 261.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene is sourced from PubChem (CID 23312569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).