1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene

C12H14BrF3O — CID 63018737

IUPAC1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene
SMILESCOCCC(Br)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14BrF3O/c1-17-7-6-11(13)8-9-2-4-10(5-3-9)12(14,15)16/h2-5,11H,6-8H2,1H3
InChIKeyKUQCOPZYJSVYSU-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.05
Rot. Bonds5

About 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene

1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene (PubChem CID 63018737) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene
PubChem CID63018737
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene
SMILESCOCCC(Br)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14BrF3O/c1-17-7-6-11(13)8-9-2-4-10(5-3-9)12(14,15)16/h2-5,11H,6-8H2,1H3
InChIKeyKUQCOPZYJSVYSU-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.05
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

4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 55095519
1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene
CID 114198195
[5-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]hydrazine
CID 105337979
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
N-ethyl-5-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 105044327
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
[4-(2-methoxyethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]hydrazine
CID 102929755
1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene
CID 55224852
1-(2-bromo-4-methoxybutyl)-3-methylbenzene
CID 63016524
1-(4-methoxybutoxymethyl)-4-(trifluoromethyl)benzene
CID 162563157
N-(2-methoxyethoxy)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79673463
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene (CID 63018737) is 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene is COCCC(Br)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene?
The InChIKey is KUQCOPZYJSVYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-17-7-6-11(13)8-9-2-4-10(5-3-9)12(14,15)16/h2-5,11H,6-8H2,1H3.
What are the key properties of 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene?
1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene has a molecular weight of 311.14 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 63018737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).