1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene

C14H11BrClFO — CID 114020358

IUPAC1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene
SMILESCOc1ccc(C(Cl)c2cccc(Br)c2F)cc1
InChIInChI=1S/C14H11BrClFO/c1-18-10-7-5-9(6-8-10)13(16)11-3-2-4-12(15)14(11)17/h2-8,13H,1H3
InChIKeySGDLGKKMPUWDMZ-UHFFFAOYSA-N
MW329.60 g/mol
LogP4.93
Rot. Bonds3

About 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene

1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene (PubChem CID 114020358) has the molecular formula C14H11BrClFO and a molecular weight of 329.60 g/mol. Its IUPAC name is 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene
PubChem CID114020358
Molecular FormulaC14H11BrClFO
Molecular Weight329.60 g/mol
Exact Mass327.97
IUPAC Name1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene
SMILESCOc1ccc(C(Cl)c2cccc(Br)c2F)cc1
InChIInChI=1S/C14H11BrClFO/c1-18-10-7-5-9(6-8-10)13(16)11-3-2-4-12(15)14(11)17/h2-8,13H,1H3
InChIKeySGDLGKKMPUWDMZ-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 54.93
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-2-[chloro-(4-methoxyphenyl)methyl]benzene
CID 63428732
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
CID 107959110
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
CID 107955880
(3-bromo-2-fluorophenyl)-(2-bromo-5-methoxyphenyl)methanol
CID 106648491
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-[chloro-(4-ethoxyphenyl)methyl]-2,3-difluorobenzene
CID 62661101
1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 55158103
1-bromo-3-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 107958755
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015
2-[chloro-(4-fluorophenyl)methyl]-1,4-dimethoxybenzene
CID 61085947
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene (CID 114020358) is 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene is COc1ccc(C(Cl)c2cccc(Br)c2F)cc1.
What is the InChIKey of 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene?
The InChIKey is SGDLGKKMPUWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFO/c1-18-10-7-5-9(6-8-10)13(16)11-3-2-4-12(15)14(11)17/h2-8,13H,1H3.
What are the key properties of 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene?
1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene has a molecular weight of 329.60 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 114020358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).