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

C13H20F2O — CID 122532314

IUPAC4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCC1CCC2C3CCCC(F)C3OC2C1F
InChIInChI=1S/C13H20F2O/c1-7-5-6-9-8-3-2-4-10(14)12(8)16-13(9)11(7)15/h7-13H,2-6H2,1H3
InChIKeyNUHKQKIULGKKTA-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.28
Rot. Bonds

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

4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 122532314) has the molecular formula C13H20F2O and a molecular weight of 230.30 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID122532314
Molecular FormulaC13H20F2O
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCC1CCC2C3CCCC(F)C3OC2C1F
InChIInChI=1S/C13H20F2O/c1-7-5-6-9-8-3-2-4-10(14)12(8)16-13(9)11(7)15/h7-13H,2-6H2,1H3
InChIKeyNUHKQKIULGKKTA-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 122532314) is 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is CC1CCC2C3CCCC(F)C3OC2C1F.
What is the InChIKey of 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is NUHKQKIULGKKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O/c1-7-5-6-9-8-3-2-4-10(14)12(8)16-13(9)11(7)15/h7-13H,2-6H2,1H3.
What are the key properties of 4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4,6-difluoro-3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 230.30 g/mol, XLogP of 3.28, 0 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-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 122532314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).