1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene

C8H5Br2ClF2O — CID 118990809

IUPAC1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene
SMILESFC(F)Oc1c(Br)ccc(CCl)c1Br
InChIInChI=1S/C8H5Br2ClF2O/c9-5-2-1-4(3-11)6(10)7(5)14-8(12)13/h1-2,8H,3H2
InChIKeyNGQJCWWHCKBRSB-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.55
Rot. Bonds3

About 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene

1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene (PubChem CID 118990809) has the molecular formula C8H5Br2ClF2O and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene
PubChem CID118990809
Molecular FormulaC8H5Br2ClF2O
Molecular Weight350.38 g/mol
Exact Mass347.84
IUPAC Name1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene
SMILESFC(F)Oc1c(Br)ccc(CCl)c1Br
InChIInChI=1S/C8H5Br2ClF2O/c9-5-2-1-4(3-11)6(10)7(5)14-8(12)13/h1-2,8H,3H2
InChIKeyNGQJCWWHCKBRSB-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.55
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-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene?
The IUPAC name of 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene (CID 118990809) is 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene.
What is the SMILES notation for 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene?
The canonical SMILES for 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene is FC(F)Oc1c(Br)ccc(CCl)c1Br.
What is the InChIKey of 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene?
The InChIKey is NGQJCWWHCKBRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2ClF2O/c9-5-2-1-4(3-11)6(10)7(5)14-8(12)13/h1-2,8H,3H2.
What are the key properties of 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene?
1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene has a molecular weight of 350.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-4-(chloromethyl)-2-(difluoromethoxy)benzene is sourced from PubChem (CID 118990809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).