1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

C16H15Br2FO2 — CID 63443346

IUPAC1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2cc(F)cc(Br)c2)cc1OC
InChIInChI=1S/C16H15Br2FO2/c1-9-4-14(20-2)15(21-3)8-13(9)16(18)10-5-11(17)7-12(19)6-10/h4-8,16H,1-3H3
InChIKeyGWHSQMQGRPOBHQ-UHFFFAOYSA-N
MW418.10 g/mol
LogP5.40
Rot. Bonds4

About 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63443346) has the molecular formula C16H15Br2FO2 and a molecular weight of 418.10 g/mol. Its IUPAC name is 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63443346
Molecular FormulaC16H15Br2FO2
Molecular Weight418.10 g/mol
Exact Mass415.94
IUPAC Name1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2cc(F)cc(Br)c2)cc1OC
InChIInChI=1S/C16H15Br2FO2/c1-9-4-14(20-2)15(21-3)8-13(9)16(18)10-5-11(17)7-12(19)6-10/h4-8,16H,1-3H3
InChIKeyGWHSQMQGRPOBHQ-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.10
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
CID 63439209
(2-bromo-4,5-dimethoxyphenyl)-(3-bromo-5-fluorophenyl)methanol
CID 61088517
1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432255
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
(3,5-difluorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanamine
CID 43626695
(3-bromo-5-fluorophenyl)-(2-chloro-4,5-dimethoxyphenyl)methanol
CID 61081002
1-(3-bromo-5-fluorophenyl)-1-(5-bromo-2-methoxy-4-methylphenyl)-N-methylmethanamine
CID 65431988
1-bromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-5-fluorobenzene
CID 63442914
1-(3-bromo-5-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 43487402
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443430
3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 61096009

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 63443346) is 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Br)c2cc(F)cc(Br)c2)cc1OC.
What is the InChIKey of 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is GWHSQMQGRPOBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FO2/c1-9-4-14(20-2)15(21-3)8-13(9)16(18)10-5-11(17)7-12(19)6-10/h4-8,16H,1-3H3.
What are the key properties of 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 418.10 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63443346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).