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

C14H9Br2ClF2 — CID 107477529

IUPAC1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)Cc2cccc(Br)c2)cc1F
InChIInChI=1S/C14H9Br2ClF2/c15-9-3-1-2-8(4-9)5-11(16)10-6-13(18)14(19)7-12(10)17/h1-4,6-7,11H,5H2
InChIKeySNMGYVPCZQXADA-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.06
Rot. Bonds3

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

1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477529) has the molecular formula C14H9Br2ClF2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477529
Molecular FormulaC14H9Br2ClF2
Molecular Weight410.48 g/mol
Exact Mass407.87
IUPAC Name1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)Cc2cccc(Br)c2)cc1F
InChIInChI=1S/C14H9Br2ClF2/c15-9-3-1-2-8(4-9)5-11(16)10-6-13(18)14(19)7-12(10)17/h1-4,6-7,11H,5H2
InChIKeySNMGYVPCZQXADA-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.06
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

2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461930
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene
CID 82771134
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene
CID 55199742
2-(3-bromophenyl)-1-(2,4,5-trifluorophenyl)ethanamine
CID 103301920
2-(3-bromophenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylethanamine
CID 81045128
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050350
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292
1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461470
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105400119
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene (CID 107477529) is 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene is Fc1cc(Cl)c(C(Br)Cc2cccc(Br)c2)cc1F.
What is the InChIKey of 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is SNMGYVPCZQXADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClF2/c15-9-3-1-2-8(4-9)5-11(16)10-6-13(18)14(19)7-12(10)17/h1-4,6-7,11H,5H2.
What are the key properties of 1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene?
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 410.48 g/mol, XLogP of 6.06, 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-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).