1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene

C15H12Br2ClFO — CID 105399972

IUPAC1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
SMILESCOc1ccccc1CC(Br)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C15H12Br2ClFO/c1-20-15-5-3-2-4-9(15)6-11(16)10-7-13(18)12(17)8-14(10)19/h2-5,7-8,11H,6H2,1H3
InChIKeyDNVLXUIVLPRYJO-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.93
Rot. Bonds4

About 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene

1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene (PubChem CID 105399972) has the molecular formula C15H12Br2ClFO and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
PubChem CID105399972
Molecular FormulaC15H12Br2ClFO
Molecular Weight422.52 g/mol
Exact Mass419.89
IUPAC Name1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
SMILESCOc1ccccc1CC(Br)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C15H12Br2ClFO/c1-20-15-5-3-2-4-9(15)6-11(16)10-7-13(18)12(17)8-14(10)19/h2-5,7-8,11H,6H2,1H3
InChIKeyDNVLXUIVLPRYJO-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-bromo-5-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-N-methylethanamine
CID 105398790
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461469
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
CID 114028164
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
CID 79756553
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 63445258
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105400119
(4-bromo-5-chloro-2-fluorophenyl)-(2-fluoro-6-methoxyphenyl)methanamine
CID 105398478
4-[1-bromo-2-(2-methoxyphenyl)ethyl]-1,2-difluorobenzene
CID 63440149
1-bromo-2-[1-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543875
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
1-(5-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)ethanol
CID 55151769

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene (CID 105399972) is 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene is COc1ccccc1CC(Br)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene?
The InChIKey is DNVLXUIVLPRYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO/c1-20-15-5-3-2-4-9(15)6-11(16)10-7-13(18)12(17)8-14(10)19/h2-5,7-8,11H,6H2,1H3.
What are the key properties of 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene has a molecular weight of 422.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).