1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene

C15H13BrClFO — CID 81461469

IUPAC1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
SMILESCOc1ccccc1CC(Br)c1cccc(F)c1Cl
InChIInChI=1S/C15H13BrClFO/c1-19-14-8-3-2-5-10(14)9-12(16)11-6-4-7-13(18)15(11)17/h2-8,12H,9H2,1H3
InChIKeyPEKGIVDHLJLKLQ-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.17
Rot. Bonds4

About 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene

1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene (PubChem CID 81461469) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
PubChem CID81461469
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
SMILESCOc1ccccc1CC(Br)c1cccc(F)c1Cl
InChIInChI=1S/C15H13BrClFO/c1-19-14-8-3-2-5-10(14)9-12(16)11-6-4-7-13(18)15(11)17/h2-8,12H,9H2,1H3
InChIKeyPEKGIVDHLJLKLQ-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105399972
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
CID 79756553
2-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-amine
CID 115984180
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
CID 114028164
1-[1-bromo-2-(4-fluorophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461235
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029621
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 63445258
1-(2-chloro-3-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanol
CID 115788734
4-[1-bromo-2-(2-methoxyphenyl)ethyl]-1,2-difluorobenzene
CID 63440149
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461531
1-bromo-2-[1-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543875

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene (CID 81461469) is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene is COc1ccccc1CC(Br)c1cccc(F)c1Cl.
What is the InChIKey of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene?
The InChIKey is PEKGIVDHLJLKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-19-14-8-3-2-5-10(14)9-12(16)11-6-4-7-13(18)15(11)17/h2-8,12H,9H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene?
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene has a molecular weight of 343.62 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 81461469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).