3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane

C14H14Br2ClFO — CID 114042874

IUPAC3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
SMILESFc1cc(OC2CC(Br)C23CCCC3)c(Br)cc1Cl
InChIInChI=1S/C14H14Br2ClFO/c15-8-5-9(17)10(18)6-11(8)19-13-7-12(16)14(13)3-1-2-4-14/h5-6,12-13H,1-4,7H2
InChIKeySQAOOUVZXGRZMX-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.72
Rot. Bonds2

About 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane

3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane (PubChem CID 114042874) has the molecular formula C14H14Br2ClFO and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
PubChem CID114042874
Molecular FormulaC14H14Br2ClFO
Molecular Weight412.52 g/mol
Exact Mass409.91
IUPAC Name3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
SMILESFc1cc(OC2CC(Br)C23CCCC3)c(Br)cc1Cl
InChIInChI=1S/C14H14Br2ClFO/c15-8-5-9(17)10(18)6-11(8)19-13-7-12(16)14(13)3-1-2-4-14/h5-6,12-13H,1-4,7H2
InChIKeySQAOOUVZXGRZMX-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
CID 79403190
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
CID 66345459
3-bromo-1-(2-chlorophenoxy)spiro[3.5]nonane
CID 66344838
3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane
CID 66343922
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine
CID 66357945
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane (CID 114042874) is 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane is Fc1cc(OC2CC(Br)C23CCCC3)c(Br)cc1Cl.
What is the InChIKey of 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane?
The InChIKey is SQAOOUVZXGRZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClFO/c15-8-5-9(17)10(18)6-11(8)19-13-7-12(16)14(13)3-1-2-4-14/h5-6,12-13H,1-4,7H2.
What are the key properties of 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane?
3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane has a molecular weight of 412.52 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane is sourced from PubChem (CID 114042874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).