1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene

C16H15BrClFO — CID 63429478

IUPAC1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
SMILESCOCCc1ccc(C(Cl)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C16H15BrClFO/c1-20-9-8-11-2-4-12(5-3-11)16(18)13-6-7-14(17)15(19)10-13/h2-7,10,16H,8-9H2,1H3
InChIKeyKSEAMKOGISPZDP-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.11
Rot. Bonds5

About 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene

1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene (PubChem CID 63429478) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
PubChem CID63429478
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
SMILESCOCCc1ccc(C(Cl)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C16H15BrClFO/c1-20-9-8-11-2-4-12(5-3-11)16(18)13-6-7-14(17)15(19)10-13/h2-7,10,16H,8-9H2,1H3
InChIKeyKSEAMKOGISPZDP-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.11
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

2-[[4-(4-Bromo-2-fluorophenyl)phenyl]methyl]oxane
CID 20724130
1-Bromo-2-fluoro-4-(2-methoxyethyl)benzene
CID 129217831
4-Bromo-1-[2-[2-(4-bromo-2-fluorophenyl)ethoxy]ethyl]-2-fluorobenzene
CID 139632877
1-[Bromo-(3-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 55135329
1-Bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene
CID 55197920
4-Bromo-1-[chloro-(4-ethylphenyl)methyl]-2-fluorobenzene
CID 55198514
4-Bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene
CID 55199302
1-Bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene
CID 55224833
1-[1-Chloro-2-(2-fluorophenyl)ethyl]-4-(2-methoxyethyl)benzene
CID 61083521
1-[Chloro-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61083717
1-[Chloro-(3-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61084117
1-[1-Chloro-2-(4-fluorophenyl)ethyl]-4-(2-methoxyethyl)benzene
CID 61084312

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene (CID 63429478) is 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene is COCCc1ccc(C(Cl)c2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
The InChIKey is KSEAMKOGISPZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-20-9-8-11-2-4-12(5-3-11)16(18)13-6-7-14(17)15(19)10-13/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene has a molecular weight of 357.65 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene is sourced from PubChem (CID 63429478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).