1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene

C14H7BrClF5 — CID 63529741

IUPAC1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(Br)Cc2cccc(Cl)c2)c(F)c1F
InChIInChI=1S/C14H7BrClF5/c15-8(5-6-2-1-3-7(16)4-6)9-10(17)12(19)14(21)13(20)11(9)18/h1-4,8H,5H2
InChIKeyYGLCQOGTDGGXRS-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.71
Rot. Bonds3

About 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene

1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 63529741) has the molecular formula C14H7BrClF5 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID63529741
Molecular FormulaC14H7BrClF5
Molecular Weight385.56 g/mol
Exact Mass383.93
IUPAC Name1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(Br)Cc2cccc(Cl)c2)c(F)c1F
InChIInChI=1S/C14H7BrClF5/c15-8(5-6-2-1-3-7(16)4-6)9-10(17)12(19)14(21)13(20)11(9)18/h1-4,8H,5H2
InChIKeyYGLCQOGTDGGXRS-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentamethylbenzene
CID 63438087
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-fluorobenzene
CID 55198173
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluorobenzene
CID 55225424
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105400119
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856
1-[1-bromo-2-(3-chlorophenyl)ethyl]naphthalene
CID 63530424
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443710
1-(3-bromo-2,6-difluorophenyl)-2-(3-chlorophenyl)ethanamine
CID 106942201
2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene
CID 116629289
3-[1-bromo-2-(3-chlorophenyl)ethyl]pyridine
CID 63018759

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene (CID 63529741) is 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C(Br)Cc2cccc(Cl)c2)c(F)c1F.
What is the InChIKey of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is YGLCQOGTDGGXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClF5/c15-8(5-6-2-1-3-7(16)4-6)9-10(17)12(19)14(21)13(20)11(9)18/h1-4,8H,5H2.
What are the key properties of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 385.56 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 63529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).