1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene

C13H5BrClF5 — CID 155933448

IUPAC1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)ccc(Br)c1Cl
InChIInChI=1S/C13H5BrClF5/c1-4-5(2-3-6(14)8(4)15)7-9(16)11(18)13(20)12(19)10(7)17/h2-3H,1H3
InChIKeyLOUWSDUJPIPYEC-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.77
Rot. Bonds1

About 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene

1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene (PubChem CID 155933448) has the molecular formula C13H5BrClF5 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene
PubChem CID155933448
Molecular FormulaC13H5BrClF5
Molecular Weight371.53 g/mol
Exact Mass369.92
IUPAC Name1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)ccc(Br)c1Cl
InChIInChI=1S/C13H5BrClF5/c1-4-5(2-3-6(14)8(4)15)7-9(16)11(18)13(20)12(19)10(7)17/h2-3H,1H3
InChIKeyLOUWSDUJPIPYEC-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene (CID 155933448) is 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene is Cc1c(-c2c(F)c(F)c(F)c(F)c2F)ccc(Br)c1Cl.
What is the InChIKey of 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is LOUWSDUJPIPYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrClF5/c1-4-5(2-3-6(14)8(4)15)7-9(16)11(18)13(20)12(19)10(7)17/h2-3H,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene?
1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 371.53 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-methylphenyl)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 155933448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).