1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene

C15H11BrCl2F2O — CID 82773177

IUPAC1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H11BrCl2F2O/c1-7-3-14(21-2)9(4-10(7)16)15(18)8-5-13(20)11(17)6-12(8)19/h3-6,15H,1-2H3
InChIKeyIFMJBQIZPUFOGE-UHFFFAOYSA-N
MW396.06 g/mol
LogP6.03
Rot. Bonds3

About 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene

1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene (PubChem CID 82773177) has the molecular formula C15H11BrCl2F2O and a molecular weight of 396.06 g/mol. Its IUPAC name is 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
PubChem CID82773177
Molecular FormulaC15H11BrCl2F2O
Molecular Weight396.06 g/mol
Exact Mass393.93
IUPAC Name1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H11BrCl2F2O/c1-7-3-14(21-2)9(4-10(7)16)15(18)8-5-13(20)11(17)6-12(8)19/h3-6,15H,1-2H3
InChIKeyIFMJBQIZPUFOGE-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.06
LogP ≤ 56.03
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

(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine
CID 82772992
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1-bromo-5-[chloro-(5-chloro-2-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 82891475
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
CID 82771654
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 114021669
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
CID 81473241
1-bromo-5-[chloro-(2-iodophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432597
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene (CID 82773177) is 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene is COc1cc(C)c(Br)cc1C(Cl)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene?
The InChIKey is IFMJBQIZPUFOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2F2O/c1-7-3-14(21-2)9(4-10(7)16)15(18)8-5-13(20)11(17)6-12(8)19/h3-6,15H,1-2H3.
What are the key properties of 1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene?
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene has a molecular weight of 396.06 g/mol, XLogP of 6.03, 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-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 82773177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).