1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene

C14H9BrCl2F2O — CID 82771654

IUPAC1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(Cl)cc2F)cc1Br
InChIInChI=1S/C14H9BrCl2F2O/c1-20-13-3-2-7(4-9(13)15)14(17)8-5-12(19)10(16)6-11(8)18/h2-6,14H,1H3
InChIKeyCYEBIJAMOPDNIQ-UHFFFAOYSA-N
MW382.03 g/mol
LogP5.72
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene

1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene (PubChem CID 82771654) has the molecular formula C14H9BrCl2F2O and a molecular weight of 382.03 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
PubChem CID82771654
Molecular FormulaC14H9BrCl2F2O
Molecular Weight382.03 g/mol
Exact Mass379.92
IUPAC Name1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(Cl)cc2F)cc1Br
InChIInChI=1S/C14H9BrCl2F2O/c1-20-13-3-2-7(4-9(13)15)14(17)8-5-12(19)10(16)6-11(8)18/h2-6,14H,1H3
InChIKeyCYEBIJAMOPDNIQ-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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

1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669
1-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 105399539
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
CID 107959175
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 82782889
(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methoxyphenyl)methanol
CID 82772510

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene (CID 82771654) is 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene is COc1ccc(C(Cl)c2cc(F)c(Cl)cc2F)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene?
The InChIKey is CYEBIJAMOPDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2F2O/c1-20-13-3-2-7(4-9(13)15)14(17)8-5-12(19)10(16)6-11(8)18/h2-6,14H,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene?
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene has a molecular weight of 382.03 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene is sourced from PubChem (CID 82771654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).