1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione

C13H14ClFO2 — CID 28896606

IUPAC1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2/c1-13(2,3)12(17)7-11(16)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3
InChIKeyDHUJSHVMILYANS-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.67
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione

1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione (PubChem CID 28896606) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
PubChem CID28896606
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2/c1-13(2,3)12(17)7-11(16)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3
InChIKeyDHUJSHVMILYANS-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 60929252
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916367
1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
CID 82474239
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43321403
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide
CID 113372707

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione (CID 28896606) is 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione is CC(C)(C)C(=O)CC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
The InChIKey is DHUJSHVMILYANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-13(2,3)12(17)7-11(16)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione has a molecular weight of 256.70 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 28896606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).