1-(3-bromocyclobutyl)oxy-3-ethylbenzene

C12H15BrO — CID 66345315

IUPAC1-(3-bromocyclobutyl)oxy-3-ethylbenzene
SMILESCCc1cccc(OC2CC(Br)C2)c1
InChIInChI=1S/C12H15BrO/c1-2-9-4-3-5-11(6-9)14-12-7-10(13)8-12/h3-6,10,12H,2,7-8H2,1H3
InChIKeyWHBABMUXFTUJBH-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.55
Rot. Bonds3

About 1-(3-bromocyclobutyl)oxy-3-ethylbenzene

1-(3-bromocyclobutyl)oxy-3-ethylbenzene (PubChem CID 66345315) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 1-(3-bromocyclobutyl)oxy-3-ethylbenzene.

Molecular Properties

Compound Name1-(3-bromocyclobutyl)oxy-3-ethylbenzene
PubChem CID66345315
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name1-(3-bromocyclobutyl)oxy-3-ethylbenzene
SMILESCCc1cccc(OC2CC(Br)C2)c1
InChIInChI=1S/C12H15BrO/c1-2-9-4-3-5-11(6-9)14-12-7-10(13)8-12/h3-6,10,12H,2,7-8H2,1H3
InChIKeyWHBABMUXFTUJBH-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-3-(3-ethylphenoxy)pyrrolidine
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4-(3-ethylphenoxy)-1-methyl-2-propylpyrrolidine
CID 71013069
2-(3-ethylphenoxy)piperidine
CID 91241218
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
trans-(1R,2R)-2-(3-ethylphenoxy)cyclohexan-1-ol
CID 102732466
1-[4-(3-ethylphenoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 110420722
1-(2-bromocyclohex-2-en-1-yl)oxy-3-ethylbenzene
CID 135085868
3-(3-ethylphenoxy)spiro[3.4]octan-1-amine
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(3-ethylphenyl) hypoiodite
CID 71211599

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclobutyl)oxy-3-ethylbenzene?
The IUPAC name of 1-(3-bromocyclobutyl)oxy-3-ethylbenzene (CID 66345315) is 1-(3-bromocyclobutyl)oxy-3-ethylbenzene.
What is the SMILES notation for 1-(3-bromocyclobutyl)oxy-3-ethylbenzene?
The canonical SMILES for 1-(3-bromocyclobutyl)oxy-3-ethylbenzene is CCc1cccc(OC2CC(Br)C2)c1.
What is the InChIKey of 1-(3-bromocyclobutyl)oxy-3-ethylbenzene?
The InChIKey is WHBABMUXFTUJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-2-9-4-3-5-11(6-9)14-12-7-10(13)8-12/h3-6,10,12H,2,7-8H2,1H3.
What are the key properties of 1-(3-bromocyclobutyl)oxy-3-ethylbenzene?
1-(3-bromocyclobutyl)oxy-3-ethylbenzene has a molecular weight of 255.15 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclobutyl)oxy-3-ethylbenzene is sourced from PubChem (CID 66345315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).