4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene

C12H14BrF3O2 — CID 63320546

IUPAC4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
SMILESCOCCCOc1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C12H14BrF3O2/c1-17-5-2-6-18-11-4-3-9(8-13)7-10(11)12(14,15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeySTUNQJFUISKTHL-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.02
Rot. Bonds6

About 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene

4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene (PubChem CID 63320546) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
PubChem CID63320546
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
SMILESCOCCCOc1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C12H14BrF3O2/c1-17-5-2-6-18-11-4-3-9(8-13)7-10(11)12(14,15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeySTUNQJFUISKTHL-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene
CID 107087012
4-(bromomethyl)-1-cyclopropyl-2-(3-methoxypropoxy)benzene
CID 68572146
4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 63535396
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 65175971
N'-hydroxy-4-(3-methoxypropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468061
4-(2-methoxyethoxy)-3-(trifluoromethyl)phenol
CID 166611038

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene (CID 63320546) is 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene is COCCCOc1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene?
The InChIKey is STUNQJFUISKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-17-5-2-6-18-11-4-3-9(8-13)7-10(11)12(14,15)16/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene?
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene has a molecular weight of 327.14 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63320546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).