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

C15H13BrClFO — CID 81477672

IUPAC1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2F)cc1Cl
InChIInChI=1S/C15H13BrClFO/c1-9-4-3-5-11(15(9)18)14(16)10-6-7-13(19-2)12(17)8-10/h3-8,14H,1-2H3
InChIKeyHSUDOWVBPHMDLH-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.28
Rot. Bonds3

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

1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene (PubChem CID 81477672) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
PubChem CID81477672
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2F)cc1Cl
InChIInChI=1S/C15H13BrClFO/c1-9-4-3-5-11(15(9)18)14(16)10-6-7-13(19-2)12(17)8-10/h3-8,14H,1-2H3
InChIKeyHSUDOWVBPHMDLH-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.28
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-(3-chloro-4-methoxyphenyl)methyl]-2,3-dichlorobenzene
CID 63439370
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methylbenzene
CID 63439369
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
CID 63443103
2-[bromo-(3-chloro-4-methylphenyl)methyl]-4-chloro-1-methoxybenzene
CID 104546555
2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441083
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 55197592
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene (CID 81477672) is 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene is COc1ccc(C(Br)c2cccc(C)c2F)cc1Cl.
What is the InChIKey of 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene?
The InChIKey is HSUDOWVBPHMDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-9-4-3-5-11(15(9)18)14(16)10-6-7-13(19-2)12(17)8-10/h3-8,14H,1-2H3.
What are the key properties of 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene?
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene has a molecular weight of 343.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 81477672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).