9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane

C15H18BrFO3 — CID 107699125

IUPAC9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
SMILESFc1ccc(OC2CCOC3(CCOC3)C2)c(CBr)c1
InChIInChI=1S/C15H18BrFO3/c16-9-11-7-12(17)1-2-14(11)20-13-3-5-19-15(8-13)4-6-18-10-15/h1-2,7,13H,3-6,8-10H2
InChIKeyNPNBKWXGPFULNZ-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.44
Rot. Bonds3

About 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane

9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane (PubChem CID 107699125) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
PubChem CID107699125
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Name9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
SMILESFc1ccc(OC2CCOC3(CCOC3)C2)c(CBr)c1
InChIInChI=1S/C15H18BrFO3/c16-9-11-7-12(17)1-2-14(11)20-13-3-5-19-15(8-13)4-6-18-10-15/h1-2,7,13H,3-6,8-10H2
InChIKeyNPNBKWXGPFULNZ-UHFFFAOYSA-N
XLogP3.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.44
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

4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane
CID 107699038
(1S)-1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-fluorophenyl]ethanamine
CID 79900742
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
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]propan-2-amine
CID 79908209
2-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methylphenyl]ethanamine
CID 79908450
9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
CID 115962401
[3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methoxyphenyl]methanol
CID 79898781
[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methoxyphenyl]methanol
CID 79898778
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
CID 107690082
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
CID 79900248

Frequently Asked Questions

What is the IUPAC name of 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane?
The IUPAC name of 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane (CID 107699125) is 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane.
What is the SMILES notation for 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane?
The canonical SMILES for 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane is Fc1ccc(OC2CCOC3(CCOC3)C2)c(CBr)c1.
What is the InChIKey of 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane?
The InChIKey is NPNBKWXGPFULNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO3/c16-9-11-7-12(17)1-2-14(11)20-13-3-5-19-15(8-13)4-6-18-10-15/h1-2,7,13H,3-6,8-10H2.
What are the key properties of 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane?
9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane has a molecular weight of 345.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane is sourced from PubChem (CID 107699125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).