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

C13H17ClF2O3 — CID 67626439

IUPAC(2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
SMILESCCO/C=C(\C(=O)C1CCCCC1)C(=O)C(F)(F)Cl
InChIInChI=1S/C13H17ClF2O3/c1-2-19-8-10(12(18)13(14,15)16)11(17)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3/b10-8+
InChIKeyHZJDHCIQIQCPGI-CSKARUKUSA-N
MW294.73 g/mol
LogP3.46
Rot. Bonds6

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

(2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione (PubChem CID 67626439) has the molecular formula C13H17ClF2O3 and a molecular weight of 294.73 g/mol. Its IUPAC name is (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione.

Molecular Properties

Compound Name(2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
PubChem CID67626439
Molecular FormulaC13H17ClF2O3
Molecular Weight294.73 g/mol
Exact Mass294.08
IUPAC Name(2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
SMILESCCO/C=C(\C(=O)C1CCCCC1)C(=O)C(F)(F)Cl
InChIInChI=1S/C13H17ClF2O3/c1-2-19-8-10(12(18)13(14,15)16)11(17)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3/b10-8+
InChIKeyHZJDHCIQIQCPGI-CSKARUKUSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 53.46
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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Related Compounds

1-Chloro-4-cyclohexyl-3-ethoxymethylene-1,1-difluoro-2,4-butanedione
CID 53904376
1-Chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione
CID 139681937
4-Chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
CID 140971489

Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
The IUPAC name of (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione (CID 67626439) is (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione.
What is the SMILES notation for (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
The canonical SMILES for (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione is CCO/C=C(\C(=O)C1CCCCC1)C(=O)C(F)(F)Cl.
What is the InChIKey of (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
The InChIKey is HZJDHCIQIQCPGI-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17ClF2O3/c1-2-19-8-10(12(18)13(14,15)16)11(17)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3/b10-8+.
What are the key properties of (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione?
(2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione has a molecular weight of 294.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione is sourced from PubChem (CID 67626439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).