2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene

C13H16BrF3O — CID 83921031

IUPAC2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)cc1C(C)C(C)CBr
InChIInChI=1S/C13H16BrF3O/c1-8(7-14)9(2)11-6-10(13(15,16)17)4-5-12(11)18-3/h4-6,8-9H,7H2,1-3H3
InChIKeyLOHMIGFJBMYTRS-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.85
Rot. Bonds4

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

2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene (PubChem CID 83921031) has the molecular formula C13H16BrF3O and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene
PubChem CID83921031
Molecular FormulaC13H16BrF3O
Molecular Weight325.17 g/mol
Exact Mass324.03
IUPAC Name2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)cc1C(C)C(C)CBr
InChIInChI=1S/C13H16BrF3O/c1-8(7-14)9(2)11-6-10(13(15,16)17)4-5-12(11)18-3/h4-6,8-9H,7H2,1-3H3
InChIKeyLOHMIGFJBMYTRS-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.85
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-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
CID 83933115
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
4-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 83921087
1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 83934039
5-[2-methoxy-5-(trifluoromethyl)phenyl]hexan-2-one
CID 83921024
1-methoxy-2-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 163970226
3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(methylamino)propan-1-ol
CID 83921064
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
CID 138985776
ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816908
N-[2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831338

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene (CID 83921031) is 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene is COc1ccc(C(F)(F)F)cc1C(C)C(C)CBr.
What is the InChIKey of 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene?
The InChIKey is LOHMIGFJBMYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O/c1-8(7-14)9(2)11-6-10(13(15,16)17)4-5-12(11)18-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene?
2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene has a molecular weight of 325.17 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 83921031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).