1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene

C16H15BrClFO — CID 81050350

IUPAC1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCOc1cccc(CC(Br)c2cc(C)c(F)cc2Cl)c1
InChIInChI=1S/C16H15BrClFO/c1-10-6-13(15(18)9-16(10)19)14(17)8-11-4-3-5-12(7-11)20-2/h3-7,9,14H,8H2,1-2H3
InChIKeyFGDSPILPHRWSIY-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.47
Rot. Bonds4

About 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81050350) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81050350
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCOc1cccc(CC(Br)c2cc(C)c(F)cc2Cl)c1
InChIInChI=1S/C16H15BrClFO/c1-10-6-13(15(18)9-16(10)19)14(17)8-11-4-3-5-12(7-11)20-2/h3-7,9,14H,8H2,1-2H3
InChIKeyFGDSPILPHRWSIY-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.47
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-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4-dichlorobenzene
CID 63444300
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dichlorobenzene
CID 55224657
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443710
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
CID 107477529

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene (CID 81050350) is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene is COc1cccc(CC(Br)c2cc(C)c(F)cc2Cl)c1.
What is the InChIKey of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is FGDSPILPHRWSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-10-6-13(15(18)9-16(10)19)14(17)8-11-4-3-5-12(7-11)20-2/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene?
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 357.65 g/mol, XLogP of 5.47, 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-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81050350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).