2-chloro-2-fluorocycloheptan-1-one

C7H10ClFO — CID 132839395

IUPAC2-chloro-2-fluorocycloheptan-1-one
SMILESO=C1CCCCCC1(F)Cl
InChIInChI=1S/C7H10ClFO/c8-7(9)5-3-1-2-4-6(7)10/h1-5H2
InChIKeyLXUCCYXXFZKCKD-UHFFFAOYSA-N
MW164.61 g/mol
LogP2.42
Rot. Bonds

About 2-chloro-2-fluorocycloheptan-1-one

2-chloro-2-fluorocycloheptan-1-one (PubChem CID 132839395) has the molecular formula C7H10ClFO and a molecular weight of 164.61 g/mol. Its IUPAC name is 2-chloro-2-fluorocycloheptan-1-one.

Molecular Properties

Compound Name2-chloro-2-fluorocycloheptan-1-one
PubChem CID132839395
Molecular FormulaC7H10ClFO
Molecular Weight164.61 g/mol
Exact Mass164.04
IUPAC Name2-chloro-2-fluorocycloheptan-1-one
SMILESO=C1CCCCCC1(F)Cl
InChIInChI=1S/C7H10ClFO/c8-7(9)5-3-1-2-4-6(7)10/h1-5H2
InChIKeyLXUCCYXXFZKCKD-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.61
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 14686607
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CID 54523284
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CID 12847392
(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluorocycloheptan-1-one?
The IUPAC name of 2-chloro-2-fluorocycloheptan-1-one (CID 132839395) is 2-chloro-2-fluorocycloheptan-1-one.
What is the SMILES notation for 2-chloro-2-fluorocycloheptan-1-one?
The canonical SMILES for 2-chloro-2-fluorocycloheptan-1-one is O=C1CCCCCC1(F)Cl.
What is the InChIKey of 2-chloro-2-fluorocycloheptan-1-one?
The InChIKey is LXUCCYXXFZKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFO/c8-7(9)5-3-1-2-4-6(7)10/h1-5H2.
What are the key properties of 2-chloro-2-fluorocycloheptan-1-one?
2-chloro-2-fluorocycloheptan-1-one has a molecular weight of 164.61 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluorocycloheptan-1-one is sourced from PubChem (CID 132839395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).