(2-bromo-2-cyclohexylethyl) benzoate

C15H19BrO2 — CID 71513047

IUPAC(2-bromo-2-cyclohexylethyl) benzoate
SMILESO=C(OCC(Br)C1CCCCC1)c1ccccc1
InChIInChI=1S/C15H19BrO2/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2
InChIKeyCBIMURNVOATTME-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.19
Rot. Bonds4

About (2-bromo-2-cyclohexylethyl) benzoate

(2-bromo-2-cyclohexylethyl) benzoate (PubChem CID 71513047) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is (2-bromo-2-cyclohexylethyl) benzoate.

Molecular Properties

Compound Name(2-bromo-2-cyclohexylethyl) benzoate
PubChem CID71513047
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name(2-bromo-2-cyclohexylethyl) benzoate
SMILESO=C(OCC(Br)C1CCCCC1)c1ccccc1
InChIInChI=1S/C15H19BrO2/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2
InChIKeyCBIMURNVOATTME-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.19
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

(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
(2,4-dibromo-4,4-difluorobutyl) benzoate
CID 54143178
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-cyclohexylethyl) benzoate?
The IUPAC name of (2-bromo-2-cyclohexylethyl) benzoate (CID 71513047) is (2-bromo-2-cyclohexylethyl) benzoate.
What is the SMILES notation for (2-bromo-2-cyclohexylethyl) benzoate?
The canonical SMILES for (2-bromo-2-cyclohexylethyl) benzoate is O=C(OCC(Br)C1CCCCC1)c1ccccc1.
What is the InChIKey of (2-bromo-2-cyclohexylethyl) benzoate?
The InChIKey is CBIMURNVOATTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2.
What are the key properties of (2-bromo-2-cyclohexylethyl) benzoate?
(2-bromo-2-cyclohexylethyl) benzoate has a molecular weight of 311.22 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-cyclohexylethyl) benzoate is sourced from PubChem (CID 71513047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).