2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane

C16H19BrF2O2 — CID 102898787

IUPAC2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESFc1cc(CBr)cc(F)c1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H19BrF2O2/c17-9-11-7-13(18)15(14(19)8-11)20-10-12-3-6-16(21-12)4-1-2-5-16/h7-8,12H,1-6,9-10H2
InChIKeyIICFECLUBAOYGP-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.73
Rot. Bonds4

About 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane

2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane (PubChem CID 102898787) has the molecular formula C16H19BrF2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
PubChem CID102898787
Molecular FormulaC16H19BrF2O2
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Name2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESFc1cc(CBr)cc(F)c1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H19BrF2O2/c17-9-11-7-13(18)15(14(19)8-11)20-10-12-3-6-16(21-12)4-1-2-5-16/h7-8,12H,1-6,9-10H2
InChIKeyIICFECLUBAOYGP-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.73
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

5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
CID 116522401
2-[[3-(bromomethyl)-5-fluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898813
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898749
3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896135
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane
CID 103135410
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
[3-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]methanol
CID 102898673
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898765
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
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
[5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanol
CID 107698517

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane (CID 102898787) is 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane is Fc1cc(CBr)cc(F)c1OCC1CCC2(CCCC2)O1.
What is the InChIKey of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is IICFECLUBAOYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2O2/c17-9-11-7-13(18)15(14(19)8-11)20-10-12-3-6-16(21-12)4-1-2-5-16/h7-8,12H,1-6,9-10H2.
What are the key properties of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane?
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 361.23 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102898787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).