7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one

C14H8F9IO — CID 175081772

IUPAC7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2cc(I)ccc2CCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F9IO/c15-11(16,12(17,18)13(19,20)14(21,22)23)9-4-2-6-1-3-7(24)5-8(6)10(9)25/h1,3,5,9H,2,4H2
InChIKeyKMGZMMSVHQWINN-UHFFFAOYSA-N
MW490.10 g/mol
LogP5.50
Rot. Bonds3

About 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one

7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 175081772) has the molecular formula C14H8F9IO and a molecular weight of 490.10 g/mol. Its IUPAC name is 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID175081772
Molecular FormulaC14H8F9IO
Molecular Weight490.10 g/mol
Exact Mass489.95
IUPAC Name7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2cc(I)ccc2CCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F9IO/c15-11(16,12(17,18)13(19,20)14(21,22)23)9-4-2-6-1-3-7(24)5-8(6)10(9)25/h1,3,5,9H,2,4H2
InChIKeyKMGZMMSVHQWINN-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.10
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one (CID 175081772) is 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2cc(I)ccc2CCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KMGZMMSVHQWINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F9IO/c15-11(16,12(17,18)13(19,20)14(21,22)23)9-4-2-6-1-3-7(24)5-8(6)10(9)25/h1,3,5,9H,2,4H2.
What are the key properties of 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 490.10 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 175081772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).