1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione

C13H13Cl2FO2 — CID 60929252

IUPAC1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2FO2/c1-13(2,3)12(18)6-11(17)7-4-10(16)9(15)5-8(7)14/h4-5H,6H2,1-3H3
InChIKeyOOJFBUBTWWZCCD-UHFFFAOYSA-N
MW291.15 g/mol
LogP4.32
Rot. Bonds3

About 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione

1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione (PubChem CID 60929252) has the molecular formula C13H13Cl2FO2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
PubChem CID60929252
Molecular FormulaC13H13Cl2FO2
Molecular Weight291.15 g/mol
Exact Mass290.03
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2FO2/c1-13(2,3)12(18)6-11(17)7-4-10(16)9(15)5-8(7)14/h4-5H,6H2,1-3H3
InChIKeyOOJFBUBTWWZCCD-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
CID 60928883
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
N-(1-amino-2-methylpropan-2-yl)-2,4-dichloro-5-fluorobenzamide;hydrochloride
CID 119521536
2,4-dichloro-5-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899579
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 107475730
acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione (CID 60929252) is 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione is CC(C)(C)C(=O)CC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
The InChIKey is OOJFBUBTWWZCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FO2/c1-13(2,3)12(18)6-11(17)7-4-10(16)9(15)5-8(7)14/h4-5H,6H2,1-3H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione?
1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione has a molecular weight of 291.15 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 60929252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).