6-(2-chloro-6-fluorophenoxy)hexan-2-one

C12H14ClFO2 — CID 83051301

IUPAC6-(2-chloro-6-fluorophenoxy)hexan-2-one
SMILESCC(=O)CCCCOc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-9(15)5-2-3-8-16-12-10(13)6-4-7-11(12)14/h4,6-7H,2-3,5,8H2,1H3
InChIKeyPJBJVAROGWMOIQ-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.62
Rot. Bonds6

About 6-(2-chloro-6-fluorophenoxy)hexan-2-one

6-(2-chloro-6-fluorophenoxy)hexan-2-one (PubChem CID 83051301) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenoxy)hexan-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenoxy)hexan-2-one
PubChem CID83051301
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name6-(2-chloro-6-fluorophenoxy)hexan-2-one
SMILESCC(=O)CCCCOc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-9(15)5-2-3-8-16-12-10(13)6-4-7-11(12)14/h4,6-7H,2-3,5,8H2,1H3
InChIKeyPJBJVAROGWMOIQ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361
4-(2-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
3-(2-chloro-6-fluorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 83050986
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one
CID 55221058
5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
3-(2-chloro-6-fluorophenoxy)propanethioamide
CID 83051817
6-[(2,6-difluorophenyl)methoxy]hexan-2-one
CID 135222385
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
2-(2-chloro-6-fluorophenoxy)ethanethiol
CID 83053804

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenoxy)hexan-2-one?
The IUPAC name of 6-(2-chloro-6-fluorophenoxy)hexan-2-one (CID 83051301) is 6-(2-chloro-6-fluorophenoxy)hexan-2-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenoxy)hexan-2-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenoxy)hexan-2-one is CC(=O)CCCCOc1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenoxy)hexan-2-one?
The InChIKey is PJBJVAROGWMOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-9(15)5-2-3-8-16-12-10(13)6-4-7-11(12)14/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 6-(2-chloro-6-fluorophenoxy)hexan-2-one?
6-(2-chloro-6-fluorophenoxy)hexan-2-one has a molecular weight of 244.69 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenoxy)hexan-2-one is sourced from PubChem (CID 83051301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).