2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene

C16H23BrO — CID 134967931

IUPAC2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene
SMILESCC[C@]1(CCc2ccccc2)C[C@@H](COC)[C@@H]1Br
InChIInChI=1S/C16H23BrO/c1-3-16(11-14(12-18-2)15(16)17)10-9-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyCJPGBZSORBCDDC-JYJNAYRXSA-N
MW311.26 g/mol
LogP4.45
Rot. Bonds6

About 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene

2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene (PubChem CID 134967931) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene.

Molecular Properties

Compound Name2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene
PubChem CID134967931
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene
SMILESCC[C@]1(CCc2ccccc2)C[C@@H](COC)[C@@H]1Br
InChIInChI=1S/C16H23BrO/c1-3-16(11-14(12-18-2)15(16)17)10-9-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyCJPGBZSORBCDDC-JYJNAYRXSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene?
The IUPAC name of 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene (CID 134967931) is 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene.
What is the SMILES notation for 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene?
The canonical SMILES for 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene is CC[C@]1(CCc2ccccc2)C[C@@H](COC)[C@@H]1Br.
What is the InChIKey of 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene?
The InChIKey is CJPGBZSORBCDDC-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H23BrO/c1-3-16(11-14(12-18-2)15(16)17)10-9-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene?
2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene has a molecular weight of 311.26 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene is sourced from PubChem (CID 134967931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).