1-(4,4-difluorocyclohexylidene)propan-2-one

C9H12F2O — CID 164659293

IUPAC1-(4,4-difluorocyclohexylidene)propan-2-one
SMILESCC(=O)C=C1CCC(F)(F)CC1
InChIInChI=1S/C9H12F2O/c1-7(12)6-8-2-4-9(10,11)5-3-8/h6H,2-5H2,1H3
InChIKeyUWUKXLNJYWPLTE-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.71
Rot. Bonds1

About 1-(4,4-difluorocyclohexylidene)propan-2-one

1-(4,4-difluorocyclohexylidene)propan-2-one (PubChem CID 164659293) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexylidene)propan-2-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexylidene)propan-2-one
PubChem CID164659293
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name1-(4,4-difluorocyclohexylidene)propan-2-one
SMILESCC(=O)C=C1CCC(F)(F)CC1
InChIInChI=1S/C9H12F2O/c1-7(12)6-8-2-4-9(10,11)5-3-8/h6H,2-5H2,1H3
InChIKeyUWUKXLNJYWPLTE-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexylidene)propan-2-one?
The IUPAC name of 1-(4,4-difluorocyclohexylidene)propan-2-one (CID 164659293) is 1-(4,4-difluorocyclohexylidene)propan-2-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexylidene)propan-2-one?
The canonical SMILES for 1-(4,4-difluorocyclohexylidene)propan-2-one is CC(=O)C=C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexylidene)propan-2-one?
The InChIKey is UWUKXLNJYWPLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-7(12)6-8-2-4-9(10,11)5-3-8/h6H,2-5H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexylidene)propan-2-one?
1-(4,4-difluorocyclohexylidene)propan-2-one has a molecular weight of 174.19 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexylidene)propan-2-one is sourced from PubChem (CID 164659293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).