1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene

C9H8BrF3O — CID 90417935

IUPAC1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene
SMILESCOc1ccc(Br)c(C(F)(F)F)c1C
InChIInChI=1S/C9H8BrF3O/c1-5-7(14-2)4-3-6(10)8(5)9(11,12)13/h3-4H,1-2H3
InChIKeyRDJOIVZIXMQELX-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.78
Rot. Bonds1

About 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene

1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene (PubChem CID 90417935) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene
PubChem CID90417935
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene
SMILESCOc1ccc(Br)c(C(F)(F)F)c1C
InChIInChI=1S/C9H8BrF3O/c1-5-7(14-2)4-3-6(10)8(5)9(11,12)13/h3-4H,1-2H3
InChIKeyRDJOIVZIXMQELX-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene (CID 90417935) is 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene is COc1ccc(Br)c(C(F)(F)F)c1C.
What is the InChIKey of 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene?
The InChIKey is RDJOIVZIXMQELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-5-7(14-2)4-3-6(10)8(5)9(11,12)13/h3-4H,1-2H3.
What are the key properties of 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene?
1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene has a molecular weight of 269.06 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-3-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90417935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).