4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene

C13H15BrF4O2 — CID 79660552

IUPAC4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)C(F)(F)C(F)F)cc1OCC
InChIInChI=1S/C13H15BrF4O2/c1-3-19-9-6-5-8(7-10(9)20-4-2)11(14)13(17,18)12(15)16/h5-7,11-12H,3-4H2,1-2H3
InChIKeyLSYULKNCHISTSP-UHFFFAOYSA-N
MW359.16 g/mol
LogP4.82
Rot. Bonds7

About 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene

4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene (PubChem CID 79660552) has the molecular formula C13H15BrF4O2 and a molecular weight of 359.16 g/mol. Its IUPAC name is 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
PubChem CID79660552
Molecular FormulaC13H15BrF4O2
Molecular Weight359.16 g/mol
Exact Mass358.02
IUPAC Name4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)C(F)(F)C(F)F)cc1OCC
InChIInChI=1S/C13H15BrF4O2/c1-3-19-9-6-5-8(7-10(9)20-4-2)11(14)13(17,18)12(15)16/h5-7,11-12H,3-4H2,1-2H3
InChIKeyLSYULKNCHISTSP-UHFFFAOYSA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
CID 61084159
4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene
CID 103210882
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
CID 63440204
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
[1-(3,4-diethoxyphenyl)-2,2-difluoroethyl]hydrazine
CID 105265233
1-(5-bromo-2-ethoxyphenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 79660455
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
2-(3,4-diethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 68775083
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene?
The IUPAC name of 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene (CID 79660552) is 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene.
What is the SMILES notation for 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene?
The canonical SMILES for 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene is CCOc1ccc(C(Br)C(F)(F)C(F)F)cc1OCC.
What is the InChIKey of 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene?
The InChIKey is LSYULKNCHISTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF4O2/c1-3-19-9-6-5-8(7-10(9)20-4-2)11(14)13(17,18)12(15)16/h5-7,11-12H,3-4H2,1-2H3.
What are the key properties of 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene?
4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene has a molecular weight of 359.16 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene is sourced from PubChem (CID 79660552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).