4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene

C13H19F2IO — CID 89256537

IUPAC4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
SMILESFC1CCCC2C3CCC(I)C(F)C3COC12
InChIInChI=1S/C13H19F2IO/c14-10-3-1-2-8-7-4-5-11(16)12(15)9(7)6-17-13(8)10/h7-13H,1-6H2
InChIKeyWEJZHJNLPQNEOV-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.69
Rot. Bonds

About 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene

4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene (PubChem CID 89256537) has the molecular formula C13H19F2IO and a molecular weight of 356.19 g/mol. Its IUPAC name is 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene.

Molecular Properties

Compound Name4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
PubChem CID89256537
Molecular FormulaC13H19F2IO
Molecular Weight356.19 g/mol
Exact Mass356.04
IUPAC Name4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
SMILESFC1CCCC2C3CCC(I)C(F)C3COC12
InChIInChI=1S/C13H19F2IO/c14-10-3-1-2-8-7-4-5-11(16)12(15)9(7)6-17-13(8)10/h7-13H,1-6H2
InChIKeyWEJZHJNLPQNEOV-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.69
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 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene?
The IUPAC name of 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene (CID 89256537) is 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene.
What is the SMILES notation for 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene?
The canonical SMILES for 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene is FC1CCCC2C3CCC(I)C(F)C3COC12.
What is the InChIKey of 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene?
The InChIKey is WEJZHJNLPQNEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2IO/c14-10-3-1-2-8-7-4-5-11(16)12(15)9(7)6-17-13(8)10/h7-13H,1-6H2.
What are the key properties of 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene?
4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene has a molecular weight of 356.19 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene is sourced from PubChem (CID 89256537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).