1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one

C10H12ClFO — CID 86734191

IUPAC1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1=CCC(F)(Cl)C=C1
InChIInChI=1S/C10H12ClFO/c1-2-3-9(13)8-4-6-10(11,12)7-5-8/h4-6H,2-3,7H2,1H3
InChIKeyYHBIAULFCXQLFS-UHFFFAOYSA-N
MW202.66 g/mol
LogP3.15
Rot. Bonds3

About 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one

1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one (PubChem CID 86734191) has the molecular formula C10H12ClFO and a molecular weight of 202.66 g/mol. Its IUPAC name is 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one
PubChem CID86734191
Molecular FormulaC10H12ClFO
Molecular Weight202.66 g/mol
Exact Mass202.06
IUPAC Name1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1=CCC(F)(Cl)C=C1
InChIInChI=1S/C10H12ClFO/c1-2-3-9(13)8-4-6-10(11,12)7-5-8/h4-6H,2-3,7H2,1H3
InChIKeyYHBIAULFCXQLFS-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 53.15
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 69620616
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CID 71526900
CID 71526900
CID 78098922
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CID 89016419
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CID 89027222
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CID 89073510
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CID 89073530
CID 89073530

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one?
The IUPAC name of 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one (CID 86734191) is 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one?
The canonical SMILES for 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one is CCCC(=O)C1=CCC(F)(Cl)C=C1.
What is the InChIKey of 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one?
The InChIKey is YHBIAULFCXQLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO/c1-2-3-9(13)8-4-6-10(11,12)7-5-8/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one?
1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one has a molecular weight of 202.66 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)butan-1-one is sourced from PubChem (CID 86734191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).