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

C15H9Cl2FO2 — CID 60928883

IUPAC1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C15H9Cl2FO2/c16-11-7-12(17)13(18)6-10(11)15(20)8-14(19)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyYPKIXPPZEKRTTH-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.59
Rot. Bonds4

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

1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione (PubChem CID 60928883) has the molecular formula C15H9Cl2FO2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
PubChem CID60928883
Molecular FormulaC15H9Cl2FO2
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C15H9Cl2FO2/c16-11-7-12(17)13(18)6-10(11)15(20)8-14(19)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyYPKIXPPZEKRTTH-UHFFFAOYSA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.59
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-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 60929252
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
2,4-dichloro-5-fluoro-N-[(2R)-2-phenylpropyl]benzamide
CID 9457236
2,4-dichloro-5-fluoro-N-(2-hydroxy-3-phenylpropyl)benzamide
CID 111102414
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N'-(2-bromobenzoyl)-2,4-dichloro-5-fluorobenzohydrazide
CID 46652348
1-(2-chlorophenyl)-5-(4-fluorophenyl)pentane-1,3,5-trione
CID 10615548

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione (CID 60928883) is 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione is O=C(CC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione?
The InChIKey is YPKIXPPZEKRTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FO2/c16-11-7-12(17)13(18)6-10(11)15(20)8-14(19)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione?
1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione has a molecular weight of 311.14 g/mol, XLogP of 4.59, 4 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)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 60928883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).