2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene

C15H12BrClF2O — CID 63427678

IUPAC2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)c2ccc(Br)cc2C)c(F)c1
InChIInChI=1S/C15H12BrClF2O/c1-8-5-9(16)3-4-11(8)15(17)14-12(18)6-10(20-2)7-13(14)19/h3-7,15H,1-2H3
InChIKeyYTXRSBJWCFZWGY-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.37
Rot. Bonds3

About 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene

2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63427678) has the molecular formula C15H12BrClF2O and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63427678
Molecular FormulaC15H12BrClF2O
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Name2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)c2ccc(Br)cc2C)c(F)c1
InChIInChI=1S/C15H12BrClF2O/c1-8-5-9(16)3-4-11(8)15(17)14-12(18)6-10(20-2)7-13(14)19/h3-7,15H,1-2H3
InChIKeyYTXRSBJWCFZWGY-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.37
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-[(5-bromo-2-chlorophenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
CID 63427637
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799527
2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63427430
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
CID 61082313
1-bromo-4-[chloro-(4-methoxy-2-methylphenyl)methyl]-2-fluorobenzene
CID 63430104
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
CID 63519198
(2,6-difluoro-4-methoxyphenyl)-(2,4-dimethylphenyl)methanamine
CID 60964479
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186404
4-bromo-1-[chloro(phenyl)methyl]-2-methylbenzene
CID 63429179
2-(4-bromophenyl)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine
CID 60964951

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene (CID 63427678) is 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Cl)c2ccc(Br)cc2C)c(F)c1.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is YTXRSBJWCFZWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O/c1-8-5-9(16)3-4-11(8)15(17)14-12(18)6-10(20-2)7-13(14)19/h3-7,15H,1-2H3.
What are the key properties of 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene?
2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 361.61 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63427678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).