1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene

C11H11BrClF3O — CID 65432991

IUPAC1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1C(Cl)CC(F)(F)F
InChIInChI=1S/C11H11BrClF3O/c1-6-3-10(17-2)7(4-8(6)12)9(13)5-11(14,15)16/h3-4,9H,5H2,1-2H3
InChIKeySVGVSXPXWNPJFN-UHFFFAOYSA-N
MW331.56 g/mol
LogP5.00
Rot. Bonds3

About 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene

1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene (PubChem CID 65432991) has the molecular formula C11H11BrClF3O and a molecular weight of 331.56 g/mol. Its IUPAC name is 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
PubChem CID65432991
Molecular FormulaC11H11BrClF3O
Molecular Weight331.56 g/mol
Exact Mass329.96
IUPAC Name1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1C(Cl)CC(F)(F)F
InChIInChI=1S/C11H11BrClF3O/c1-6-3-10(17-2)7(4-8(6)12)9(13)5-11(14,15)16/h3-4,9H,5H2,1-2H3
InChIKeySVGVSXPXWNPJFN-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 55.00
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-(5-bromo-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanol
CID 65433362
1-(1-chloro-3,3,3-trifluoropropyl)-2,4-dimethoxybenzene
CID 61085585
1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207664
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 65439545
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine
CID 79660994
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207667
1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 105057029
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
1-(5-bromo-2-methoxy-4-methylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207670
1-bromo-5-[chloro-(2-iodophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432597
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene (CID 65432991) is 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene is COc1cc(C)c(Br)cc1C(Cl)CC(F)(F)F.
What is the InChIKey of 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene?
The InChIKey is SVGVSXPXWNPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3O/c1-6-3-10(17-2)7(4-8(6)12)9(13)5-11(14,15)16/h3-4,9H,5H2,1-2H3.
What are the key properties of 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene?
1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene has a molecular weight of 331.56 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 65432991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).