4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one

C11H8Cl2F4O — CID 20531317

IUPAC4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C(C(F)(F)Cl)C(F)(F)Cl)C=C(C)C1=O
InChIInChI=1S/C11H8Cl2F4O/c1-5-3-7(4-6(2)8(5)18)9(10(12,14)15)11(13,16)17/h3-4H,1-2H3
InChIKeyPTGJYKMIWPSGKK-UHFFFAOYSA-N
MW303.08 g/mol
LogP4.42
Rot. Bonds2

About 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one

4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20531317) has the molecular formula C11H8Cl2F4O and a molecular weight of 303.08 g/mol. Its IUPAC name is 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20531317
Molecular FormulaC11H8Cl2F4O
Molecular Weight303.08 g/mol
Exact Mass301.99
IUPAC Name4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C(C(F)(F)Cl)C(F)(F)Cl)C=C(C)C1=O
InChIInChI=1S/C11H8Cl2F4O/c1-5-3-7(4-6(2)8(5)18)9(10(12,14)15)11(13,16)17/h3-4H,1-2H3
InChIKeyPTGJYKMIWPSGKK-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.08
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 20531317) is 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C(C(F)(F)Cl)C(F)(F)Cl)C=C(C)C1=O.
What is the InChIKey of 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is PTGJYKMIWPSGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F4O/c1-5-3-7(4-6(2)8(5)18)9(10(12,14)15)11(13,16)17/h3-4H,1-2H3.
What are the key properties of 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 303.08 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20531317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).