4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane

C16H20BrFO3 — CID 107699038

IUPAC4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane
SMILESFc1ccc(OC2CCOC3(CCOCC3)C2)c(CBr)c1
InChIInChI=1S/C16H20BrFO3/c17-11-12-9-13(18)1-2-15(12)21-14-3-6-20-16(10-14)4-7-19-8-5-16/h1-2,9,14H,3-8,10-11H2
InChIKeyAYDDEVPSRVUQQX-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane

4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane (PubChem CID 107699038) has the molecular formula C16H20BrFO3 and a molecular weight of 359.24 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane
PubChem CID107699038
Molecular FormulaC16H20BrFO3
Molecular Weight359.24 g/mol
Exact Mass358.06
IUPAC Name4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane
SMILESFc1ccc(OC2CCOC3(CCOCC3)C2)c(CBr)c1
InChIInChI=1S/C16H20BrFO3/c17-11-12-9-13(18)1-2-15(12)21-14-3-6-20-16(10-14)4-7-19-8-5-16/h1-2,9,14H,3-8,10-11H2
InChIKeyAYDDEVPSRVUQQX-UHFFFAOYSA-N
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
CID 107699125
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
1-[5-fluoro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-N-methylmethanamine
CID 107695140
4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
CID 79900248
4-(5-bromo-2-fluorophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 114672924
[4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluorophenyl]methanol
CID 107690992
[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-5-methylphenyl]methanol
CID 79899358
2-[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908190
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
(1S)-1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-fluorophenyl]ethanamine
CID 79900742
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894468

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane?
The IUPAC name of 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane (CID 107699038) is 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane?
The canonical SMILES for 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane is Fc1ccc(OC2CCOC3(CCOCC3)C2)c(CBr)c1.
What is the InChIKey of 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane?
The InChIKey is AYDDEVPSRVUQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO3/c17-11-12-9-13(18)1-2-15(12)21-14-3-6-20-16(10-14)4-7-19-8-5-16/h1-2,9,14H,3-8,10-11H2.
What are the key properties of 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane?
4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane has a molecular weight of 359.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane is sourced from PubChem (CID 107699038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).