1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione

C15H14F2O3 — CID 178012628

IUPAC1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
SMILESC=CCOc1ccc(C(=O)CC(=O)[C@H]2CC2(F)F)cc1
InChIInChI=1S/C15H14F2O3/c1-2-7-20-11-5-3-10(4-6-11)13(18)8-14(19)12-9-15(12,16)17/h2-6,12H,1,7-9H2/t12-/m1/s1
InChIKeyCBZWJUDSCLDIPM-GFCCVEGCSA-N
MW280.27 g/mol
LogP3.05
Rot. Bonds7

About 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione

1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione (PubChem CID 178012628) has the molecular formula C15H14F2O3 and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
PubChem CID178012628
Molecular FormulaC15H14F2O3
Molecular Weight280.27 g/mol
Exact Mass280.09
IUPAC Name1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
SMILESC=CCOc1ccc(C(=O)CC(=O)[C@H]2CC2(F)F)cc1
InChIInChI=1S/C15H14F2O3/c1-2-7-20-11-5-3-10(4-6-11)13(18)8-14(19)12-9-15(12,16)17/h2-6,12H,1,7-9H2/t12-/m1/s1
InChIKeyCBZWJUDSCLDIPM-GFCCVEGCSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione (CID 178012628) is 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione is C=CCOc1ccc(C(=O)CC(=O)[C@H]2CC2(F)F)cc1.
What is the InChIKey of 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
The InChIKey is CBZWJUDSCLDIPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14F2O3/c1-2-7-20-11-5-3-10(4-6-11)13(18)8-14(19)12-9-15(12,16)17/h2-6,12H,1,7-9H2/t12-/m1/s1.
What are the key properties of 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione?
1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione has a molecular weight of 280.27 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 178012628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).