7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C10H15F2IO — CID 67989715

IUPAC7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC1CCC2CC(I)C(F)C(F)C2O1
InChIInChI=1S/C10H15F2IO/c1-5-2-3-6-4-7(13)8(11)9(12)10(6)14-5/h5-10H,2-4H2,1H3
InChIKeyLBGLTARMDGZMBQ-UHFFFAOYSA-N
MW316.13 g/mol
LogP3.05
Rot. Bonds

About 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 67989715) has the molecular formula C10H15F2IO and a molecular weight of 316.13 g/mol. Its IUPAC name is 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID67989715
Molecular FormulaC10H15F2IO
Molecular Weight316.13 g/mol
Exact Mass316.01
IUPAC Name7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC1CCC2CC(I)C(F)C(F)C2O1
InChIInChI=1S/C10H15F2IO/c1-5-2-3-6-4-7(13)8(11)9(12)10(6)14-5/h5-10H,2-4H2,1H3
InChIKeyLBGLTARMDGZMBQ-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 67989715) is 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is CC1CCC2CC(I)C(F)C(F)C2O1.
What is the InChIKey of 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is LBGLTARMDGZMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2IO/c1-5-2-3-6-4-7(13)8(11)9(12)10(6)14-5/h5-10H,2-4H2,1H3.
What are the key properties of 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 316.13 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 67989715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).