(1-bromo-2,2-diethoxyethyl)benzene

C12H17BrO2 — CID 14140193

IUPAC(1-bromo-2,2-diethoxyethyl)benzene
SMILESCCOC(OCC)C(Br)c1ccccc1
InChIInChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3
InChIKeyRIVJMNHNHOXINL-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.52
Rot. Bonds6

About (1-bromo-2,2-diethoxyethyl)benzene

(1-bromo-2,2-diethoxyethyl)benzene (PubChem CID 14140193) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (1-bromo-2,2-diethoxyethyl)benzene.

Molecular Properties

Compound Name(1-bromo-2,2-diethoxyethyl)benzene
PubChem CID14140193
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(1-bromo-2,2-diethoxyethyl)benzene
SMILESCCOC(OCC)C(Br)c1ccccc1
InChIInChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3
InChIKeyRIVJMNHNHOXINL-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene
CID 23248017
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
(2,2-diethoxy-1-phenylethyl)hydrazine
CID 10823027
3,3-diethoxy-2-phenylpropanal
CID 174566751
N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide
CID 102197667
[ethoxy(2-ethoxyethoxy)methyl]benzene
CID 139725273
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
(2-ethoxy-1-phenylbutyl)benzene
CID 15499938
2-ethoxy-2-phenylethanethiol
CID 151400804

Frequently Asked Questions

What is the IUPAC name of (1-bromo-2,2-diethoxyethyl)benzene?
The IUPAC name of (1-bromo-2,2-diethoxyethyl)benzene (CID 14140193) is (1-bromo-2,2-diethoxyethyl)benzene.
What is the SMILES notation for (1-bromo-2,2-diethoxyethyl)benzene?
The canonical SMILES for (1-bromo-2,2-diethoxyethyl)benzene is CCOC(OCC)C(Br)c1ccccc1.
What is the InChIKey of (1-bromo-2,2-diethoxyethyl)benzene?
The InChIKey is RIVJMNHNHOXINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3.
What are the key properties of (1-bromo-2,2-diethoxyethyl)benzene?
(1-bromo-2,2-diethoxyethyl)benzene has a molecular weight of 273.17 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2,2-diethoxyethyl)benzene is sourced from PubChem (CID 14140193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).