5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole

C10H8BrF3O3 — CID 64757101

IUPAC5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
SMILESFC(F)(F)C(Br)COc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8BrF3O3/c11-9(10(12,13)14)4-15-6-1-2-7-8(3-6)17-5-16-7/h1-3,9H,4-5H2
InChIKeyCXQSLYWCMQUCCI-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.12
Rot. Bonds3

About 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole

5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole (PubChem CID 64757101) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
PubChem CID64757101
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
SMILESFC(F)(F)C(Br)COc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8BrF3O3/c11-9(10(12,13)14)4-15-6-1-2-7-8(3-6)17-5-16-7/h1-3,9H,4-5H2
InChIKeyCXQSLYWCMQUCCI-UHFFFAOYSA-N
XLogP3.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
6-(2-bromo-3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalene
CID 64757499
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
1-(2-bromo-3,3,3-trifluoropropoxy)-4-fluorobenzene
CID 64756891
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene
CID 107169098
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
2-(1,3-benzodioxol-5-yloxy)-1-cyclopentylethanamine
CID 104748816
3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine
CID 43753320

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole?
The IUPAC name of 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole (CID 64757101) is 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole.
What is the SMILES notation for 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole?
The canonical SMILES for 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole is FC(F)(F)C(Br)COc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole?
The InChIKey is CXQSLYWCMQUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c11-9(10(12,13)14)4-15-6-1-2-7-8(3-6)17-5-16-7/h1-3,9H,4-5H2.
What are the key properties of 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole?
5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole has a molecular weight of 313.07 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole is sourced from PubChem (CID 64757101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).