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

C14H10Br2ClFO — CID 63439016

IUPAC1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
SMILESCOc1ccc(C(Br)c2ccc(Br)c(F)c2)cc1Cl
InChIInChI=1S/C14H10Br2ClFO/c1-19-13-5-3-8(6-11(13)17)14(16)9-2-4-10(15)12(18)7-9/h2-7,14H,1H3
InChIKeyMNQGIEVMEVUBBC-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.73
Rot. Bonds3

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

1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene (PubChem CID 63439016) has the molecular formula C14H10Br2ClFO and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
PubChem CID63439016
Molecular FormulaC14H10Br2ClFO
Molecular Weight408.49 g/mol
Exact Mass405.88
IUPAC Name1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
SMILESCOc1ccc(C(Br)c2ccc(Br)c(F)c2)cc1Cl
InChIInChI=1S/C14H10Br2ClFO/c1-19-13-5-3-8(6-11(13)17)14(16)9-2-4-10(15)12(18)7-9/h2-7,14H,1H3
InChIKeyMNQGIEVMEVUBBC-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.73
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-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
4-(1-bromo-2,2-difluoroethyl)-2-chloro-1-methoxybenzene
CID 103514473
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
(4-bromo-3-fluorophenyl)-(4-chloro-3-methoxyphenyl)methanol
CID 81437123
1-bromo-4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2-chlorobenzene
CID 104546441
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 55197592
1-bromo-3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107958819

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene (CID 63439016) is 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene is COc1ccc(C(Br)c2ccc(Br)c(F)c2)cc1Cl.
What is the InChIKey of 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene?
The InChIKey is MNQGIEVMEVUBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFO/c1-19-13-5-3-8(6-11(13)17)14(16)9-2-4-10(15)12(18)7-9/h2-7,14H,1H3.
What are the key properties of 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene?
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene has a molecular weight of 408.49 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 63439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).