1-chloro-5-fluoroheptan-3-one

C7H12ClFO — CID 164685987

IUPAC1-chloro-5-fluoroheptan-3-one
SMILESCCC(F)CC(=O)CCCl
InChIInChI=1S/C7H12ClFO/c1-2-6(9)5-7(10)3-4-8/h6H,2-5H2,1H3
InChIKeyWRUGELSOCNJYHR-UHFFFAOYSA-N
MW166.62 g/mol
LogP2.32
Rot. Bonds5

About 1-chloro-5-fluoroheptan-3-one

1-chloro-5-fluoroheptan-3-one (PubChem CID 164685987) has the molecular formula C7H12ClFO and a molecular weight of 166.62 g/mol. Its IUPAC name is 1-chloro-5-fluoroheptan-3-one.

Molecular Properties

Compound Name1-chloro-5-fluoroheptan-3-one
PubChem CID164685987
Molecular FormulaC7H12ClFO
Molecular Weight166.62 g/mol
Exact Mass166.06
IUPAC Name1-chloro-5-fluoroheptan-3-one
SMILESCCC(F)CC(=O)CCCl
InChIInChI=1S/C7H12ClFO/c1-2-6(9)5-7(10)3-4-8/h6H,2-5H2,1H3
InChIKeyWRUGELSOCNJYHR-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.62
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoroheptan-3-one?
The IUPAC name of 1-chloro-5-fluoroheptan-3-one (CID 164685987) is 1-chloro-5-fluoroheptan-3-one.
What is the SMILES notation for 1-chloro-5-fluoroheptan-3-one?
The canonical SMILES for 1-chloro-5-fluoroheptan-3-one is CCC(F)CC(=O)CCCl.
What is the InChIKey of 1-chloro-5-fluoroheptan-3-one?
The InChIKey is WRUGELSOCNJYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClFO/c1-2-6(9)5-7(10)3-4-8/h6H,2-5H2,1H3.
What are the key properties of 1-chloro-5-fluoroheptan-3-one?
1-chloro-5-fluoroheptan-3-one has a molecular weight of 166.62 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoroheptan-3-one is sourced from PubChem (CID 164685987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).