4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione

C10H11ClF2O3 — CID 140971489

IUPAC4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
SMILESCCOC=C(C(=O)C1CC1)C(=O)C(F)(F)Cl
InChIInChI=1S/C10H11ClF2O3/c1-2-16-5-7(8(14)6-3-4-6)9(15)10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyDVLXDAAQYFHRPH-UHFFFAOYSA-N
MW252.64 g/mol
LogP2.29
Rot. Bonds6

About 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione

4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione (PubChem CID 140971489) has the molecular formula C10H11ClF2O3 and a molecular weight of 252.64 g/mol. Its IUPAC name is 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione.

Molecular Properties

Compound Name4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
PubChem CID140971489
Molecular FormulaC10H11ClF2O3
Molecular Weight252.64 g/mol
Exact Mass252.04
IUPAC Name4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
SMILESCCOC=C(C(=O)C1CC1)C(=O)C(F)(F)Cl
InChIInChI=1S/C10H11ClF2O3/c1-2-16-5-7(8(14)6-3-4-6)9(15)10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyDVLXDAAQYFHRPH-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.64
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
The IUPAC name of 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione (CID 140971489) is 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione.
What is the SMILES notation for 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
The canonical SMILES for 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione is CCOC=C(C(=O)C1CC1)C(=O)C(F)(F)Cl.
What is the InChIKey of 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
The InChIKey is DVLXDAAQYFHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2O3/c1-2-16-5-7(8(14)6-3-4-6)9(15)10(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione has a molecular weight of 252.64 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione is sourced from PubChem (CID 140971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).