4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

C20H30F2O — CID 142604644

IUPAC4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCC1CC=C(C2CCC3C4CCC(C)C(F)C4OC3C2F)CC1
InChIInChI=1S/C20H30F2O/c1-11-3-6-13(7-4-11)14-9-10-16-15-8-5-12(2)17(21)19(15)23-20(16)18(14)22/h6,11-12,14-20H,3-5,7-10H2,1-2H3
InChIKeyNMHPFLQTZOBYRO-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.25
Rot. Bonds1

About 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 142604644) has the molecular formula C20H30F2O and a molecular weight of 324.46 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID142604644
Molecular FormulaC20H30F2O
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCC1CC=C(C2CCC3C4CCC(C)C(F)C4OC3C2F)CC1
InChIInChI=1S/C20H30F2O/c1-11-3-6-13(7-4-11)14-9-10-16-15-8-5-12(2)17(21)19(15)23-20(16)18(14)22/h6,11-12,14-20H,3-5,7-10H2,1-2H3
InChIKeyNMHPFLQTZOBYRO-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 142604644) is 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is CC1CC=C(C2CCC3C4CCC(C)C(F)C4OC3C2F)CC1.
What is the InChIKey of 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is NMHPFLQTZOBYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O/c1-11-3-6-13(7-4-11)14-9-10-16-15-8-5-12(2)17(21)19(15)23-20(16)18(14)22/h6,11-12,14-20H,3-5,7-10H2,1-2H3.
What are the key properties of 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 324.46 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 142604644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).