2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane

C16H20BrFO2 — CID 102898813

IUPAC2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESFc1cc(CBr)cc(OCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C16H20BrFO2/c17-10-12-7-13(18)9-15(8-12)19-11-14-3-6-16(20-14)4-1-2-5-16/h7-9,14H,1-6,10-11H2
InChIKeyDNBCJZMFKDGUHH-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.59
Rot. Bonds4

About 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane

2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane (PubChem CID 102898813) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
PubChem CID102898813
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESFc1cc(CBr)cc(OCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C16H20BrFO2/c17-10-12-7-13(18)9-15(8-12)19-11-14-3-6-16(20-14)4-1-2-5-16/h7-9,14H,1-6,10-11H2
InChIKeyDNBCJZMFKDGUHH-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898787
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898749
[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]methanamine
CID 116520913
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
[3-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanamine
CID 102896068
2-[(4-ethylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901507
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
2-[3-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanamine
CID 102899674
[5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanol
CID 107698517
2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898755

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane (CID 102898813) is 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane is Fc1cc(CBr)cc(OCC2CCC3(CCCC3)O2)c1.
What is the InChIKey of 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is DNBCJZMFKDGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c17-10-12-7-13(18)9-15(8-12)19-11-14-3-6-16(20-14)4-1-2-5-16/h7-9,14H,1-6,10-11H2.
What are the key properties of 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 343.24 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102898813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).