3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane

C17H22BrFO — CID 66345184

IUPAC3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane
SMILESFc1ccccc1COC1CC(Br)C12CCCCCC2
InChIInChI=1S/C17H22BrFO/c18-15-11-16(17(15)9-5-1-2-6-10-17)20-12-13-7-3-4-8-14(13)19/h3-4,7-8,15-16H,1-2,5-6,9-12H2
InChIKeyZRQFGHSMXZJYES-UHFFFAOYSA-N
MW341.26 g/mol
LogP5.22
Rot. Bonds3

About 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane

3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane (PubChem CID 66345184) has the molecular formula C17H22BrFO and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane
PubChem CID66345184
Molecular FormulaC17H22BrFO
Molecular Weight341.26 g/mol
Exact Mass340.08
IUPAC Name3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane
SMILESFc1ccccc1COC1CC(Br)C12CCCCCC2
InChIInChI=1S/C17H22BrFO/c18-15-11-16(17(15)9-5-1-2-6-10-17)20-12-13-7-3-4-8-14(13)19/h3-4,7-8,15-16H,1-2,5-6,9-12H2
InChIKeyZRQFGHSMXZJYES-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.26
LogP ≤ 55.22
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-[(2-fluorophenyl)methoxy]spiro[3.6]decan-1-ol
CID 66345231
3-[(2-fluorophenyl)methoxy]-N-methylspiro[3.4]octan-1-amine
CID 66353126
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727
3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
CID 66344082
3-[(2-bromophenyl)methoxy]spiro[3.6]decan-1-ol
CID 82826223
3-[(2-fluorophenyl)methoxy]-2,2-dimethylcyclobutan-1-ol
CID 66345232
3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
CID 66343418
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
3-bromo-1-(3-fluorophenoxy)spiro[3.5]nonane
CID 66345275
2,2-diethyl-3-[(2-fluorophenyl)methoxy]cyclobutan-1-ol
CID 66344808
1-[(2-ethoxycyclopentyl)oxymethyl]-2-fluorobenzene
CID 21162814

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane?
The IUPAC name of 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane (CID 66345184) is 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane is Fc1ccccc1COC1CC(Br)C12CCCCCC2.
What is the InChIKey of 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane?
The InChIKey is ZRQFGHSMXZJYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO/c18-15-11-16(17(15)9-5-1-2-6-10-17)20-12-13-7-3-4-8-14(13)19/h3-4,7-8,15-16H,1-2,5-6,9-12H2.
What are the key properties of 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane?
3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane has a molecular weight of 341.26 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane is sourced from PubChem (CID 66345184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).