1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one

C9HF7O — CID 101288016

IUPAC1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one
SMILESO=C1C(F)c2c(F)c(F)c(F)c(F)c2C1(F)F
InChIInChI=1S/C9HF7O/c10-3-1-2(5(12)7(14)6(3)13)9(15,16)8(17)4(1)11/h4H
InChIKeyDSVXFLKCMFABFF-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.93
Rot. Bonds

About 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one

1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one (PubChem CID 101288016) has the molecular formula C9HF7O and a molecular weight of 258.09 g/mol. Its IUPAC name is 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one.

Molecular Properties

Compound Name1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one
PubChem CID101288016
Molecular FormulaC9HF7O
Molecular Weight258.09 g/mol
Exact Mass257.99
IUPAC Name1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one
SMILESO=C1C(F)c2c(F)c(F)c(F)c(F)c2C1(F)F
InChIInChI=1S/C9HF7O/c10-3-1-2(5(12)7(14)6(3)13)9(15,16)8(17)4(1)11/h4H
InChIKeyDSVXFLKCMFABFF-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one?
The IUPAC name of 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one (CID 101288016) is 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one.
What is the SMILES notation for 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one?
The canonical SMILES for 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one is O=C1C(F)c2c(F)c(F)c(F)c(F)c2C1(F)F.
What is the InChIKey of 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one?
The InChIKey is DSVXFLKCMFABFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF7O/c10-3-1-2(5(12)7(14)6(3)13)9(15,16)8(17)4(1)11/h4H.
What are the key properties of 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one?
1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one has a molecular weight of 258.09 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,5,6,7-heptafluoro-1H-inden-2-one is sourced from PubChem (CID 101288016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).