1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene

C14H9BrClF3 — CID 82771134

IUPAC1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene
SMILESFc1cccc(CC(Br)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C14H9BrClF3/c15-11(5-8-2-1-3-9(17)4-8)10-6-14(19)12(16)7-13(10)18/h1-4,6-7,11H,5H2
InChIKeyMBYDAGIREKINIQ-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.44
Rot. Bonds3

About 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene

1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene (PubChem CID 82771134) has the molecular formula C14H9BrClF3 and a molecular weight of 349.58 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene
PubChem CID82771134
Molecular FormulaC14H9BrClF3
Molecular Weight349.58 g/mol
Exact Mass347.95
IUPAC Name1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene
SMILESFc1cccc(CC(Br)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C14H9BrClF3/c15-11(5-8-2-1-3-9(17)4-8)10-6-14(19)12(16)7-13(10)18/h1-4,6-7,11H,5H2
InChIKeyMBYDAGIREKINIQ-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.44
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'}

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Related Compounds

1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890576
1-[1-bromo-2-(3-fluorophenyl)ethyl]-3,5-dichlorobenzene
CID 63543838
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
CID 107477529
1-(2-chloro-4,5-difluorophenyl)-2-(3-fluorophenyl)ethanol
CID 107477080
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105400119
1-chloro-4-[1-chloro-2-(3-chlorophenyl)ethyl]-2,5-difluorobenzene
CID 82771839
2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
2,5-dibromo-3-[1-bromo-2-(3-fluorophenyl)ethyl]thiophene
CID 55198404
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-bromo-2-chloro-4-[1-chloro-2-(3-fluorophenyl)ethyl]-5-fluorobenzene
CID 105399717

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene?
The IUPAC name of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene (CID 82771134) is 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene is Fc1cccc(CC(Br)c2cc(F)c(Cl)cc2F)c1.
What is the InChIKey of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene?
The InChIKey is MBYDAGIREKINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3/c15-11(5-8-2-1-3-9(17)4-8)10-6-14(19)12(16)7-13(10)18/h1-4,6-7,11H,5H2.
What are the key properties of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene?
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene has a molecular weight of 349.58 g/mol, XLogP of 5.44, 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-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene is sourced from PubChem (CID 82771134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).