8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene

C18H22F2O2 — CID 126545333

IUPAC8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1cc(F)c(CC(C)C2=CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C18H22F2O2/c1-12(9-15-11-16(19)13(2)10-17(15)20)14-3-5-18(6-4-14)21-7-8-22-18/h3,10-12H,4-9H2,1-2H3
InChIKeyNYLNADCLXAFIKX-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.31
Rot. Bonds3

About 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene

8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 126545333) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID126545333
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1cc(F)c(CC(C)C2=CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C18H22F2O2/c1-12(9-15-11-16(19)13(2)10-17(15)20)14-3-5-18(6-4-14)21-7-8-22-18/h3,10-12H,4-9H2,1-2H3
InChIKeyNYLNADCLXAFIKX-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-difluoro-2-methyl-5-(2-methylpropyl)benzene
CID 134572668
1-fluoro-2,4-dimethyl-5-(2-methylpropyl)benzene
CID 160613848
(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545405
(7aR)-7a-[(2S)-1-(2-fluoro-5-hydroxy-4-methylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126545347
ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate
CID 138544629
2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-N-oxoacetamide
CID 163629049
(6S,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126545340
4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-6-fluoro-3-methylquinoline
CID 134382063
8-[1-(2,5-difluoro-4-phenylmethoxyphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 126546861
8-(2,3-difluoro-4-propoxyphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 139776716
ethane;8-phenyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 91004379
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
CID 84781211

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene (CID 126545333) is 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene is Cc1cc(F)c(CC(C)C2=CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is NYLNADCLXAFIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O2/c1-12(9-15-11-16(19)13(2)10-17(15)20)14-3-5-18(6-4-14)21-7-8-22-18/h3,10-12H,4-9H2,1-2H3.
What are the key properties of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 308.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 126545333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).