5-chloro-5-(4-fluorophenyl)pentan-2-one

C11H12ClFO — CID 82126925

IUPAC5-chloro-5-(4-fluorophenyl)pentan-2-one
SMILESCC(=O)CCC(Cl)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFO/c1-8(14)2-7-11(12)9-3-5-10(13)6-4-9/h3-6,11H,2,7H2,1H3
InChIKeyUSXNKCXAQNAGLP-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-5-(4-fluorophenyl)pentan-2-one

5-chloro-5-(4-fluorophenyl)pentan-2-one (PubChem CID 82126925) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 5-chloro-5-(4-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name5-chloro-5-(4-fluorophenyl)pentan-2-one
PubChem CID82126925
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name5-chloro-5-(4-fluorophenyl)pentan-2-one
SMILESCC(=O)CCC(Cl)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFO/c1-8(14)2-7-11(12)9-3-5-10(13)6-4-9/h3-6,11H,2,7H2,1H3
InChIKeyUSXNKCXAQNAGLP-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.47
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

5-(dimethylamino)-5-(4-fluorophenyl)pentan-2-one
CID 116910606
1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one
CID 150091760
2-chloro-2-(4-fluorophenyl)ethanol
CID 57194845
3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
CID 82214526
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
5-chloro-5-(2-methylphenyl)pentan-2-one
CID 82126784
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-oxobutanamide
CID 61249393
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
4-acetamido-4-(4-fluorophenyl)butanoic acid
CID 110671651
4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 60794877

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(4-fluorophenyl)pentan-2-one?
The IUPAC name of 5-chloro-5-(4-fluorophenyl)pentan-2-one (CID 82126925) is 5-chloro-5-(4-fluorophenyl)pentan-2-one.
What is the SMILES notation for 5-chloro-5-(4-fluorophenyl)pentan-2-one?
The canonical SMILES for 5-chloro-5-(4-fluorophenyl)pentan-2-one is CC(=O)CCC(Cl)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-5-(4-fluorophenyl)pentan-2-one?
The InChIKey is USXNKCXAQNAGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-8(14)2-7-11(12)9-3-5-10(13)6-4-9/h3-6,11H,2,7H2,1H3.
What are the key properties of 5-chloro-5-(4-fluorophenyl)pentan-2-one?
5-chloro-5-(4-fluorophenyl)pentan-2-one has a molecular weight of 214.67 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(4-fluorophenyl)pentan-2-one is sourced from PubChem (CID 82126925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).