2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one

C10H2F12O3 — CID 15416944

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one
SMILESO=C1C2=C(O)C(F)(F)C(F)(F)C(F)(F)C2(O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H2F12O3/c11-5(12)2(23)1-3(24)6(13,14)10(21,22)8(17,18)4(1,25)7(15,16)9(5,19)20/h23,25H
InChIKeyYMBIMJNZCQQVND-UHFFFAOYSA-N
MW398.10 g/mol
LogP2.94
Rot. Bonds

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one (PubChem CID 15416944) has the molecular formula C10H2F12O3 and a molecular weight of 398.10 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one
PubChem CID15416944
Molecular FormulaC10H2F12O3
Molecular Weight398.10 g/mol
Exact Mass397.98
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one
SMILESO=C1C2=C(O)C(F)(F)C(F)(F)C(F)(F)C2(O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H2F12O3/c11-5(12)2(23)1-3(24)6(13,14)10(21,22)8(17,18)4(1,25)7(15,16)9(5,19)20/h23,25H
InChIKeyYMBIMJNZCQQVND-UHFFFAOYSA-N
XLogP2.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.10
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4,4,5,5-tetrafluoro-3-hydroxycyclopent-2-en-1-one
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1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene
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3,3,4,4,5,5,6,6-octafluorocyclohexen-1-ol
CID 23262860
2,2,3,3-tetrafluorocyclobutan-1-one
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CID 91449587

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one (CID 15416944) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one is O=C1C2=C(O)C(F)(F)C(F)(F)C(F)(F)C2(O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one?
The InChIKey is YMBIMJNZCQQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F12O3/c11-5(12)2(23)1-3(24)6(13,14)10(21,22)8(17,18)4(1,25)7(15,16)9(5,19)20/h23,25H.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one has a molecular weight of 398.10 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-4a,8-dihydroxynaphthalen-1-one is sourced from PubChem (CID 15416944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).