4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C25H40F4O2 — CID 144864518

IUPAC4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC1CCC2C3CCC(C)C(F)C3OC2C1F.CC1CCC2CC(C)C(F)C(F)C2O1
InChIInChI=1S/C14H22F2O.C11H18F2O/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15;1-6-5-8-4-3-7(2)14-11(8)10(13)9(6)12/h7-14H,3-6H2,1-2H3;6-11H,3-5H2,1-2H3
InChIKeyAEJXEBFHBXQUDD-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.41
Rot. Bonds

About 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 144864518) has the molecular formula C25H40F4O2 and a molecular weight of 448.59 g/mol. Its IUPAC name is 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID144864518
Molecular FormulaC25H40F4O2
Molecular Weight448.59 g/mol
Exact Mass448.30
IUPAC Name4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC1CCC2C3CCC(C)C(F)C3OC2C1F.CC1CCC2CC(C)C(F)C(F)C2O1
InChIInChI=1S/C14H22F2O.C11H18F2O/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15;1-6-5-8-4-3-7(2)14-11(8)10(13)9(6)12/h7-14H,3-6H2,1-2H3;6-11H,3-5H2,1-2H3
InChIKeyAEJXEBFHBXQUDD-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene with MolForge

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Related Compounds

4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 122532314
4,6-difluoro-7-methyl-3-(4-methylcyclohexyl)-2,3,4,4a,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclohepta[b][1]benzofuran
CID 145331509
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
4-methyl-3-oxatricyclo[5.2.1.02,6]decane
CID 58944167
2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
CID 158616195
4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane
CID 167048717
1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118103255
(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
3-methyl-2-oxabicyclo[4.1.0]heptane
CID 145003683
2,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 59072321
(1R,2R,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane
CID 98043746

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 144864518) is 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is CC1CCC2C3CCC(C)C(F)C3OC2C1F.CC1CCC2CC(C)C(F)C(F)C2O1.
What is the InChIKey of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is AEJXEBFHBXQUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O.C11H18F2O/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15;1-6-5-8-4-3-7(2)14-11(8)10(13)9(6)12/h7-14H,3-6H2,1-2H3;6-11H,3-5H2,1-2H3.
What are the key properties of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 448.59 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran;7,8-difluoro-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 144864518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).