1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene

C14H9BrCl2F2O — CID 104546466

IUPAC1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1ccc(Cl)cc1C(Br)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H9BrCl2F2O/c1-20-13-3-2-7(16)4-9(13)14(15)8-5-12(19)10(17)6-11(8)18/h2-6,14H,1H3
InChIKeyVPFPMOVDUBFUAB-UHFFFAOYSA-N
MW382.03 g/mol
LogP5.76
Rot. Bonds3

About 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene

1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene (PubChem CID 104546466) has the molecular formula C14H9BrCl2F2O and a molecular weight of 382.03 g/mol. Its IUPAC name is 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
PubChem CID104546466
Molecular FormulaC14H9BrCl2F2O
Molecular Weight382.03 g/mol
Exact Mass379.92
IUPAC Name1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1ccc(Cl)cc1C(Br)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H9BrCl2F2O/c1-20-13-3-2-7(16)4-9(13)14(15)8-5-12(19)10(17)6-11(8)18/h2-6,14H,1H3
InChIKeyVPFPMOVDUBFUAB-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.03
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
2-bromo-1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3-fluorobenzene
CID 113425588
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435329
1-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057458
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-chloro-2-methoxybenzene
CID 63435485
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
1-[bromo-(2,5-dichlorophenyl)methyl]-4-chloro-2-methoxybenzene
CID 63445203
(5-chloro-2-methoxyphenyl)-(2,4,5-trifluorophenyl)methanol
CID 103303352
2-[bromo-(3-chloro-4-methylphenyl)methyl]-4-chloro-1-methoxybenzene
CID 104546555
1-bromo-4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2-chlorobenzene
CID 104546441
2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 61096891

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The IUPAC name of 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene (CID 104546466) is 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene is COc1ccc(Cl)cc1C(Br)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The InChIKey is VPFPMOVDUBFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2F2O/c1-20-13-3-2-7(16)4-9(13)14(15)8-5-12(19)10(17)6-11(8)18/h2-6,14H,1H3.
What are the key properties of 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene has a molecular weight of 382.03 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene is sourced from PubChem (CID 104546466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).