4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one

C9H4F6O — CID 101018509

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(C(F)(F)F)C(F)(F)F)C=C1
InChIInChI=1S/C9H4F6O/c10-8(11,12)7(9(13,14)15)5-1-3-6(16)4-2-5/h1-4H
InChIKeyJVFBJUZDDNWYKC-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.10
Rot. Bonds

About 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one

4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one (PubChem CID 101018509) has the molecular formula C9H4F6O and a molecular weight of 242.12 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one
PubChem CID101018509
Molecular FormulaC9H4F6O
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(C(F)(F)F)C(F)(F)F)C=C1
InChIInChI=1S/C9H4F6O/c10-8(11,12)7(9(13,14)15)5-1-3-6(16)4-2-5/h1-4H
InChIKeyJVFBJUZDDNWYKC-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one (CID 101018509) is 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one is O=C1C=CC(=C(C(F)(F)F)C(F)(F)F)C=C1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is JVFBJUZDDNWYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O/c10-8(11,12)7(9(13,14)15)5-1-3-6(16)4-2-5/h1-4H.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one?
4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 242.12 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101018509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).