(2-bromo-1,2-diphenylethyl) acetate

C16H15BrO2 — CID 13129278

IUPAC(2-bromo-1,2-diphenylethyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C16H15BrO2/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3
InChIKeyWTZWTXQYKJIAIP-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.43
Rot. Bonds4

About (2-bromo-1,2-diphenylethyl) acetate

(2-bromo-1,2-diphenylethyl) acetate (PubChem CID 13129278) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is (2-bromo-1,2-diphenylethyl) acetate.

Molecular Properties

Compound Name(2-bromo-1,2-diphenylethyl) acetate
PubChem CID13129278
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name(2-bromo-1,2-diphenylethyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C16H15BrO2/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3
InChIKeyWTZWTXQYKJIAIP-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
CID 3359877
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
CID 102481270
(3-acetyloxy-2,3-diphenylpropyl)-chloromercury
CID 12556517
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
benzhydryl acetate;hydrazine
CID 122610283
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1,2-diphenylethyl) acetate?
The IUPAC name of (2-bromo-1,2-diphenylethyl) acetate (CID 13129278) is (2-bromo-1,2-diphenylethyl) acetate.
What is the SMILES notation for (2-bromo-1,2-diphenylethyl) acetate?
The canonical SMILES for (2-bromo-1,2-diphenylethyl) acetate is CC(=O)OC(c1ccccc1)C(Br)c1ccccc1.
What is the InChIKey of (2-bromo-1,2-diphenylethyl) acetate?
The InChIKey is WTZWTXQYKJIAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3.
What are the key properties of (2-bromo-1,2-diphenylethyl) acetate?
(2-bromo-1,2-diphenylethyl) acetate has a molecular weight of 319.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1,2-diphenylethyl) acetate is sourced from PubChem (CID 13129278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).