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

C21H34F2O — CID 145331509

IUPAC4,6-difluoro-7-methyl-3-(4-methylcyclohexyl)-2,3,4,4a,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclohepta[b][1]benzofuran
SMILESCC1CCC(C2CCC3C4CCCC(C)C(F)C4OC3C2F)CC1
InChIInChI=1S/C21H34F2O/c1-12-6-8-14(9-7-12)15-10-11-17-16-5-3-4-13(2)18(22)20(16)24-21(17)19(15)23/h12-21H,3-11H2,1-2H3
InChIKeyLGHLKBLRPPRIST-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.72
Rot. Bonds1

About 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

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 (PubChem CID 145331509) has the molecular formula C21H34F2O and a molecular weight of 340.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-difluoro-7-methyl-3-(4-methylcyclohexyl)-2,3,4,4a,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclohepta[b][1]benzofuran
PubChem CID145331509
Molecular FormulaC21H34F2O
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4,6-difluoro-7-methyl-3-(4-methylcyclohexyl)-2,3,4,4a,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclohepta[b][1]benzofuran
SMILESCC1CCC(C2CCC3C4CCCC(C)C(F)C4OC3C2F)CC1
InChIInChI=1S/C21H34F2O/c1-12-6-8-14(9-7-12)15-10-11-17-16-5-3-4-13(2)18(22)20(16)24-21(17)19(15)23/h12-21H,3-11H2,1-2H3
InChIKeyLGHLKBLRPPRIST-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C2CCC3C4CCCC(C)C(F)C4OC3C2F)CC1.
What is the InChIKey of 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?
The InChIKey is LGHLKBLRPPRIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O/c1-12-6-8-14(9-7-12)15-10-11-17-16-5-3-4-13(2)18(22)20(16)24-21(17)19(15)23/h12-21H,3-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 340.50 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145331509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).