1-chloro-1,1-difluoroheptane-2,4-dione

C7H9ClF2O2 — CID 19700339

IUPAC1-chloro-1,1-difluoroheptane-2,4-dione
SMILESCCCC(=O)CC(=O)C(F)(F)Cl
InChIInChI=1S/C7H9ClF2O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2-4H2,1H3
InChIKeyDBTNGSXXORPPCW-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.15
Rot. Bonds5

About 1-chloro-1,1-difluoroheptane-2,4-dione

1-chloro-1,1-difluoroheptane-2,4-dione (PubChem CID 19700339) has the molecular formula C7H9ClF2O2 and a molecular weight of 198.60 g/mol. Its IUPAC name is 1-chloro-1,1-difluoroheptane-2,4-dione.

Molecular Properties

Compound Name1-chloro-1,1-difluoroheptane-2,4-dione
PubChem CID19700339
Molecular FormulaC7H9ClF2O2
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name1-chloro-1,1-difluoroheptane-2,4-dione
SMILESCCCC(=O)CC(=O)C(F)(F)Cl
InChIInChI=1S/C7H9ClF2O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2-4H2,1H3
InChIKeyDBTNGSXXORPPCW-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoroheptane-2,4-dione?
The IUPAC name of 1-chloro-1,1-difluoroheptane-2,4-dione (CID 19700339) is 1-chloro-1,1-difluoroheptane-2,4-dione.
What is the SMILES notation for 1-chloro-1,1-difluoroheptane-2,4-dione?
The canonical SMILES for 1-chloro-1,1-difluoroheptane-2,4-dione is CCCC(=O)CC(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoroheptane-2,4-dione?
The InChIKey is DBTNGSXXORPPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2-4H2,1H3.
What are the key properties of 1-chloro-1,1-difluoroheptane-2,4-dione?
1-chloro-1,1-difluoroheptane-2,4-dione has a molecular weight of 198.60 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoroheptane-2,4-dione is sourced from PubChem (CID 19700339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).