1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione

C10H13ClF2O3 — CID 139681937

IUPAC1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione
SMILESCCCC(=O)C(=COCC)C(=O)C(F)(F)Cl
InChIInChI=1S/C10H13ClF2O3/c1-3-5-8(14)7(6-16-4-2)9(15)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeySUCGUFQIKUZPMT-UHFFFAOYSA-N
MW254.66 g/mol
LogP2.68
Rot. Bonds7

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

1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione (PubChem CID 139681937) has the molecular formula C10H13ClF2O3 and a molecular weight of 254.66 g/mol. Its IUPAC name is 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione.

Molecular Properties

Compound Name1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione
PubChem CID139681937
Molecular FormulaC10H13ClF2O3
Molecular Weight254.66 g/mol
Exact Mass254.05
IUPAC Name1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione
SMILESCCCC(=O)C(=COCC)C(=O)C(F)(F)Cl
InChIInChI=1S/C10H13ClF2O3/c1-3-5-8(14)7(6-16-4-2)9(15)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeySUCGUFQIKUZPMT-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 52.68
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

(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
CID 19074090
(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoro-5,5-dimethylhexane-2,4-dione
CID 19074099
1-Chloro-4-cyclohexyl-3-ethoxymethylene-1,1-difluoro-2,4-butanedione
CID 53904376
1-Chloro-1,1-difluoro-5,5-dimethyl-3-ethoxymethylene-2,4-hexanedione
CID 54039119
1-Choro-1,1-difluoro-3-ethoxymethylene-2,4-pentanedione
CID 54174825
(2E)-4-chloro-1-cyclohexyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
CID 67626439
1,1,5,5-Tetrafluoro-1,5-dichloro-3-(isobutoxymethylene)-2,4-pentanedione
CID 101771673
(3E)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
CID 137441606
(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
CID 137454226
1,1,1-Trichloro-5,5,5-trifluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione
CID 140064721
4-Chloro-1-cyclopropyl-2-(ethoxymethylidene)-4,4-difluorobutane-1,3-dione
CID 140971489
1-Chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
CID 145774068

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione?
The IUPAC name of 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione (CID 139681937) is 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione.
What is the SMILES notation for 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione?
The canonical SMILES for 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione is CCCC(=O)C(=COCC)C(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione?
The InChIKey is SUCGUFQIKUZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF2O3/c1-3-5-8(14)7(6-16-4-2)9(15)10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione?
1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione has a molecular weight of 254.66 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(ethoxymethylidene)-1,1-difluoroheptane-2,4-dione is sourced from PubChem (CID 139681937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).