5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene

C9H8BrClF2O2 — CID 177248268

IUPAC5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene
SMILESCOCOc1c(Cl)cc(Br)cc1C(F)F
InChIInChI=1S/C9H8BrClF2O2/c1-14-4-15-8-6(9(12)13)2-5(10)3-7(8)11/h2-3,9H,4H2,1H3
InChIKeyCBWRTIJRZJWOFN-UHFFFAOYSA-N
MW301.51 g/mol
LogP4.02
Rot. Bonds4

About 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene

5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene (PubChem CID 177248268) has the molecular formula C9H8BrClF2O2 and a molecular weight of 301.51 g/mol. Its IUPAC name is 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene.

Molecular Properties

Compound Name5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene
PubChem CID177248268
Molecular FormulaC9H8BrClF2O2
Molecular Weight301.51 g/mol
Exact Mass299.94
IUPAC Name5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene
SMILESCOCOc1c(Cl)cc(Br)cc1C(F)F
InChIInChI=1S/C9H8BrClF2O2/c1-14-4-15-8-6(9(12)13)2-5(10)3-7(8)11/h2-3,9H,4H2,1H3
InChIKeyCBWRTIJRZJWOFN-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene?
The IUPAC name of 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene (CID 177248268) is 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene.
What is the SMILES notation for 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene?
The canonical SMILES for 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene is COCOc1c(Cl)cc(Br)cc1C(F)F.
What is the InChIKey of 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene?
The InChIKey is CBWRTIJRZJWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF2O2/c1-14-4-15-8-6(9(12)13)2-5(10)3-7(8)11/h2-3,9H,4H2,1H3.
What are the key properties of 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene?
5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene has a molecular weight of 301.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-3-(difluoromethyl)-2-(methoxymethoxy)benzene is sourced from PubChem (CID 177248268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).