5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione

C14H14F2O3 — CID 52938209

IUPAC5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione
SMILESCC(Oc1cc(F)cc(F)c1)C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H14F2O3/c1-8(9-2-12(17)7-13(18)3-9)19-14-5-10(15)4-11(16)6-14/h4-6,8-9H,2-3,7H2,1H3
InChIKeyMSVCDZWQASCQTN-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.67
Rot. Bonds3

About 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione

5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione (PubChem CID 52938209) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione
PubChem CID52938209
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione
SMILESCC(Oc1cc(F)cc(F)c1)C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H14F2O3/c1-8(9-2-12(17)7-13(18)3-9)19-14-5-10(15)4-11(16)6-14/h4-6,8-9H,2-3,7H2,1H3
InChIKeyMSVCDZWQASCQTN-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione (CID 52938209) is 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione is CC(Oc1cc(F)cc(F)c1)C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione?
The InChIKey is MSVCDZWQASCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O3/c1-8(9-2-12(17)7-13(18)3-9)19-14-5-10(15)4-11(16)6-14/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione?
5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione has a molecular weight of 268.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-difluorophenoxy)ethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52938209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).