3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane

C19H27BrO — CID 107669392

IUPAC3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane
SMILESCCC(C)c1ccc(OC2CC(Br)C23CCCCC3)cc1
InChIInChI=1S/C19H27BrO/c1-3-14(2)15-7-9-16(10-8-15)21-18-13-17(20)19(18)11-5-4-6-12-19/h7-10,14,17-18H,3-6,11-13H2,1-2H3
InChIKeyVGKZASJAHKMDQB-UHFFFAOYSA-N
MW351.33 g/mol
LogP6.07
Rot. Bonds4

About 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane

3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane (PubChem CID 107669392) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane
PubChem CID107669392
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane
SMILESCCC(C)c1ccc(OC2CC(Br)C23CCCCC3)cc1
InChIInChI=1S/C19H27BrO/c1-3-14(2)15-7-9-16(10-8-15)21-18-13-17(20)19(18)11-5-4-6-12-19/h7-10,14,17-18H,3-6,11-13H2,1-2H3
InChIKeyVGKZASJAHKMDQB-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 56.07
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

3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine
CID 107669428
3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
CID 66345048
3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
CID 66344195
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
N-methyl-3-(4-propan-2-ylphenoxy)spiro[3.5]nonan-1-amine
CID 66359517
3-(4-butan-2-ylphenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 107669420
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(3-fluorophenoxy)spiro[3.5]nonane
CID 66345275
3-bromo-1-pentan-2-yloxyspiro[3.5]nonane
CID 102988701

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane (CID 107669392) is 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane is CCC(C)c1ccc(OC2CC(Br)C23CCCCC3)cc1.
What is the InChIKey of 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane?
The InChIKey is VGKZASJAHKMDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO/c1-3-14(2)15-7-9-16(10-8-15)21-18-13-17(20)19(18)11-5-4-6-12-19/h7-10,14,17-18H,3-6,11-13H2,1-2H3.
What are the key properties of 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane?
3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane has a molecular weight of 351.33 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane is sourced from PubChem (CID 107669392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).